ID: ALA3764124

Max Phase: Preclinical

Molecular Formula: C24H26O3S

Molecular Weight: 394.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C1=CC[C@H](CS(=O)(=O)c2ccc3ccccc3c2)[C@@]12C=CC(=O)CC2

Standard InChI:  InChI=1S/C24H26O3S/c1-17(2)23-10-8-20(24(23)13-11-21(25)12-14-24)16-28(26,27)22-9-7-18-5-3-4-6-19(18)15-22/h3-7,9-11,13,15,17,20H,8,12,14,16H2,1-2H3/t20-,24+/m1/s1

Standard InChI Key:  PUJMQAPTJYSHAS-YKSBVNFPSA-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: 394.54

Molecular Weight (Monoisotopic): 394.1603

AlogP: 5.12

#Rotatable Bonds: 4

Polar Surface Area: 51.21

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.51

CX LogD: 4.51

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.68

Np Likeness Score: 0.65

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