ID: ALA194867

Max Phase: Preclinical

Molecular Formula: C27H41NO5S

Molecular Weight: 491.69

Molecule Type: Small molecule

Representations

Canonical SMILES:  C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2C[C@@H]2CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1

Standard InChI:  InChI=1S/C27H41NO5S/c1-15-8-7-9-19-11-20(19)12-22(16(2)10-21-14-34-18(4)28-21)33-24(30)13-23(29)27(5,6)26(32)17(3)25(15)31/h10,14-15,17,19-20,22-23,25,29,31H,7-9,11-13H2,1-6H3/b16-10+/t15-,17+,19-,20-,22-,23-,25-/m0/s1

Standard InChI Key:  VRYGQKIVLMBMGY-CDGZLMSPSA-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: 491.69

Molecular Weight (Monoisotopic): 491.2705

AlogP: 4.96

#Rotatable Bonds: 2

Polar Surface Area: 96.72

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.73

CX LogP: 4.88

CX LogD: 4.88

Aromatic Rings: 1

Heavy Atoms: 34

QED Weighted: 0.57

Np Likeness Score: 1.80

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