ID: ALA2373360

Max Phase: Preclinical

Molecular Formula: C27H41NO6S2

Molecular Weight: 539.76

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C27H41NO6S2/c1-15-9-8-10-27(6)21(34-27)12-19(16(2)11-18-14-36-25(28-18)35-7)33-22(30)13-20(29)26(4,5)24(32)17(3)23(15)31/h11,14-15,17,19-21,23,29,31H,8-10,12-13H2,1-7H3/b16-11+/t15-,17+,19-,20-,21?,23-,27+/m0/s1

Standard InChI Key:  FODFUEDBIXOGNY-PYOUCAHOSA-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: 539.76

Molecular Weight (Monoisotopic): 539.2375

AlogP: 4.89

#Rotatable Bonds: 3

Polar Surface Area: 109.25

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 0.85

CX LogP: 5.31

CX LogD: 5.31

Aromatic Rings: 1

Heavy Atoms: 36

QED Weighted: 0.32

Np Likeness Score: 1.97

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