ID: ALA1084251

Max Phase: Preclinical

Molecular Formula: C32H40N4O3S

Molecular Weight: 560.76

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc2cc(C(=O)NC3(C(=O)N[C@@H](CCCN4CCN(C=O)CC4)Cc4ccccc4)CCCC3)sc2c1

Standard InChI:  InChI=1S/C32H40N4O3S/c1-24-11-12-26-22-29(40-28(26)20-24)30(38)34-32(13-5-6-14-32)31(39)33-27(21-25-8-3-2-4-9-25)10-7-15-35-16-18-36(23-37)19-17-35/h2-4,8-9,11-12,20,22-23,27H,5-7,10,13-19,21H2,1H3,(H,33,39)(H,34,38)/t27-/m0/s1

Standard InChI Key:  RVHXEDOVFTTWSW-MHZLTWQESA-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: 560.76

Molecular Weight (Monoisotopic): 560.2821

AlogP: 4.53

#Rotatable Bonds: 11

Polar Surface Area: 81.75

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 7.40

CX LogP: 4.74

CX LogD: 4.44

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.34

Np Likeness Score: -1.02

References

1. Fattori D, Porcelloni M, D'Andrea P, Catalioto RM, Ettorre A, Giuliani S, Marastoni E, Mauro S, Meini S, Rossi C, Altamura M, Maggi CA..  (2010)  Structure-activity relationships of 6-methyl-benzo[b]thiophene-2-carboxylic acid (1-[(S)-1-benzyl-4-[4-(tetrahydropyran-4-ylmethyl)piperazin-1-yl]butylcarbamoyl]cyclopentyl)amide, potent antagonist of the neurokinin-2 receptor.,  53  (10): [PMID:20408549] [10.1021/jm100176s]

Source

Source(1):

• Scientific Literature