ID: ALA3763813

Max Phase: Preclinical

Molecular Formula: C21H24N4O3S

Molecular Weight: 412.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C1=CC[C@H](CS(=O)(=O)c2nnnn2-c2ccccc2)[C@@]12C=CC(=O)CC2

Standard InChI:  InChI=1S/C21H24N4O3S/c1-15(2)19-9-8-16(21(19)12-10-18(26)11-13-21)14-29(27,28)20-22-23-24-25(20)17-6-4-3-5-7-17/h3-7,9-10,12,15-16H,8,11,13-14H2,1-2H3/t16-,21+/m1/s1

Standard InChI Key:  PTKWYDOYOPYBTE-IERDGZPVSA-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: 412.51

Molecular Weight (Monoisotopic): 412.1569

AlogP: 2.94

#Rotatable Bonds: 5

Polar Surface Area: 94.81

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.25

CX LogD: 3.25

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.70

Np Likeness Score: 0.01

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