ID: ALA3764221

Max Phase: Preclinical

Molecular Formula: C23H23ClN2O2S

Molecular Weight: 426.97

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C1=CC[C@H](C(=O)Nc2ncc(-c3ccc(Cl)cc3)s2)[C@@]12C=CC(=O)CC2

Standard InChI:  InChI=1S/C23H23ClN2O2S/c1-14(2)18-7-8-19(23(18)11-9-17(27)10-12-23)21(28)26-22-25-13-20(29-22)15-3-5-16(24)6-4-15/h3-7,9,11,13-14,19H,8,10,12H2,1-2H3,(H,25,26,28)/t19-,23-/m1/s1

Standard InChI Key:  ZKOSXJPBSUPTOB-AUSIDOKSSA-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: 426.97

Molecular Weight (Monoisotopic): 426.1169

AlogP: 5.91

#Rotatable Bonds: 4

Polar Surface Area: 59.06

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.96

CX Basic pKa:

CX LogP: 5.36

CX LogD: 5.26

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.62

Np Likeness Score: 0.13

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