ID: ALA3765510

Max Phase: Preclinical

Molecular Formula: C22H32N2O3S3

Molecular Weight: 468.71

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCSc1nnc(S(=O)(=O)C[C@H]2CC=C(C(C)C)[C@]23C=CC(=O)CC3)s1

Standard InChI:  InChI=1S/C22H32N2O3S3/c1-4-5-6-7-14-28-20-23-24-21(29-20)30(26,27)15-17-8-9-19(16(2)3)22(17)12-10-18(25)11-13-22/h9-10,12,16-17H,4-8,11,13-15H2,1-3H3/t17-,22+/m1/s1

Standard InChI Key:  MUFRAAXZUWIBPZ-VGSWGCGISA-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: 468.71

Molecular Weight (Monoisotopic): 468.1575

AlogP: 5.49

#Rotatable Bonds: 10

Polar Surface Area: 76.99

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.41

CX LogD: 5.41

Aromatic Rings: 1

Heavy Atoms: 30

QED Weighted: 0.26

Np Likeness Score: 0.14

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