ID: ALA4125928

Max Phase: Preclinical

Molecular Formula: C21H29N3O3S

Molecular Weight: 403.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@H](NC(=O)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)cc1

Standard InChI:  InChI=1S/C21H29N3O3S/c1-15(17-8-12-19(13-9-17)24-28(5,26)27)23-20(25)22-14-16-6-10-18(11-7-16)21(2,3)4/h6-13,15,24H,14H2,1-5H3,(H2,22,23,25)/t15-/m1/s1

Standard InChI Key:  YKLPUVUAAJRISU-OAHLLOKOSA-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: 403.55

Molecular Weight (Monoisotopic): 403.1930

AlogP: 3.92

#Rotatable Bonds: 6

Polar Surface Area: 87.30

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.89

CX Basic pKa:

CX LogP: 2.87

CX LogD: 2.87

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.68

Np Likeness Score: -1.68

References

1. Park SR, Kim J, Lee SY, Park YH, Kim HD..  (2018)  2-Methylacrylamide as a bioisoster of thiourea group for 1,3-dibenzylthioureido TRPV1 receptor antagonists.,  28  (11): [PMID:29709253] [10.1016/j.bmcl.2018.04.044]

Source

Source(1):

• Scientific Literature