ID: ALA196234

Max Phase: Preclinical

Molecular Formula: C27H41NO4S2

Molecular Weight: 507.76

Molecule Type: Small molecule

Representations

Canonical SMILES:  CSc1nc(/C=C(\C)[C@@H]2C[C@@H]3C[C@H]3CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)CCC(=O)O2)cs1

Standard InChI:  InChI=1S/C27H41NO4S2/c1-16-8-7-9-19-13-20(19)14-22(17(2)12-21-15-34-26(28-21)33-6)32-23(29)10-11-27(4,5)25(31)18(3)24(16)30/h12,15-16,18-20,22,24,30H,7-11,13-14H2,1-6H3/b17-12+/t16-,18+,19+,20-,22-,24-/m0/s1

Standard InChI Key:  GKSHPMYFCJFEOO-PARXPCEFSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 507.76

Molecular Weight (Monoisotopic): 507.2477

AlogP: 6.40

#Rotatable Bonds: 3

Polar Surface Area: 76.49

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 0.85

CX LogP: 7.14

CX LogD: 7.14

Aromatic Rings: 1

Heavy Atoms: 34

QED Weighted: 0.38

Np Likeness Score: 1.34

References

1. Nicolaou KC..  (2005)  Joys of molecules. 2. Endeavors in chemical biology and medicinal chemistry.,  48  (18): [PMID:16134928] [10.1021/jm050524f]

2. Nicolaou KC..  (2005)  Joys of molecules. 2. Endeavors in chemical biology and medicinal chemistry.,  48  (18): [PMID:16134928] [10.1021/jm050524f]

Source

Source(1):

• Scientific Literature