ID: ALA1083846

Max Phase: Preclinical

Molecular Formula: C36H47ClN4O4

Molecular Weight: 635.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(NC1(C(=O)N[C@@H](CCCN2CCN(CC3CCOCC3)CC2)Cc2ccccc2)CCCC1)c1cc2cc(Cl)ccc2o1

Standard InChI:  InChI=1S/C36H47ClN4O4/c37-30-10-11-32-29(24-30)25-33(45-32)34(42)39-36(14-4-5-15-36)35(43)38-31(23-27-7-2-1-3-8-27)9-6-16-40-17-19-41(20-18-40)26-28-12-21-44-22-13-28/h1-3,7-8,10-11,24-25,28,31H,4-6,9,12-23,26H2,(H,38,43)(H,39,42)/t31-/m0/s1

Standard InChI Key:  QXHSKALBSZTNEQ-HKBQPEDESA-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: 635.25

Molecular Weight (Monoisotopic): 634.3286

AlogP: 5.68

#Rotatable Bonds: 12

Polar Surface Area: 87.05

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.20

CX Basic pKa: 8.82

CX LogP: 5.15

CX LogD: 3.72

Aromatic Rings: 3

Heavy Atoms: 45

QED Weighted: 0.27

Np Likeness Score: -0.92

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