ID: ALA5316194

Max Phase: Preclinical

Molecular Formula: C33H40N2O7S

Molecular Weight: 608.76

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@@H]2Cc3ccc(cc3)OC/C=C/CCc3c(O)cccc3C(=O)N2)cc1

Standard InChI: InChI=1S/C33H40N2O7S/c1-23(2)21-35(43(39,40)27-17-15-25(41-3)16-18-27)22-32(37)30-20-24-11-13-26(14-12-24)42-19-6-4-5-8-28-29(33(38)34-30)9-7-10-31(28)36/h4,6-7,9-18,23,30,32,36-37H,5,8,19-22H2,1-3H3,(H,34,38)/b6-4+/t30-,32+/m0/s1

Standard InChI Key: AAUAREZKHOFUNR-XHYJQIQKSA-N

Molfile:

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M  END

Associated Targets(non-human)

pol Human immunodeficiency virus type 1 protease (9113 Activities)

Discover Target: pol

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Human immunodeficiency virus 1 (70413 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type:	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 608.76	Molecular Weight (Monoisotopic): 608.2556	AlogP: 4.33	#Rotatable Bonds: 8
Polar Surface Area: 125.40	Molecular Species: NEUTRAL	HBA: 7	HBD: 3
#RO5 Violations: 1	HBA (Lipinski): 9	HBD (Lipinski): 3	#RO5 Violations (Lipinski): 1
CX Acidic pKa: 9.19	CX Basic pKa: ┄	CX LogP: 5.14	CX LogD: 5.13
Aromatic Rings: 3	Heavy Atoms: 43	QED Weighted: 0.33	Np Likeness Score: 0.42

Names and Identifiers

Alternative Forms

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source