ID: ALA3764356

Max Phase: Preclinical

Molecular Formula: C21H23NO3S2

Molecular Weight: 401.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C1=CC[C@H](CS(=O)(=O)c2nc3ccccc3s2)[C@@]12C=CC(=O)CC2

Standard InChI:  InChI=1S/C21H23NO3S2/c1-14(2)17-8-7-15(21(17)11-9-16(23)10-12-21)13-27(24,25)20-22-18-5-3-4-6-19(18)26-20/h3-6,8-9,11,14-15H,7,10,12-13H2,1-2H3/t15-,21+/m1/s1

Standard InChI Key:  AZIFAEZORSWDIZ-VFNWGFHPSA-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: 401.55

Molecular Weight (Monoisotopic): 401.1119

AlogP: 4.58

#Rotatable Bonds: 4

Polar Surface Area: 64.10

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.35

CX LogD: 4.35

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.70

Np Likeness Score: 0.29

References

1. Ling T, Gautam LN, Griffith E, Das S, Lang W, Shadrick WR, Shelat A, Lee R, Rivas F..  (2016)  Synthesis and evaluation of colletoic acid core derivatives.,  110  [PMID:26820555] [10.1016/j.ejmech.2016.01.027]

Source

Source(1):

• Scientific Literature