ID: ALA1083559

Max Phase: Preclinical

Molecular Formula: C41H54N4O3

Molecular Weight: 650.91

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(-c2ccc(C(=O)NC3(C(=O)N[C@@H](CCCN4CCN(CC5CCOCC5)CC4)Cc4ccccc4)CCCC3)cc2)cc1

Standard InChI:  InChI=1S/C41H54N4O3/c1-32-11-13-35(14-12-32)36-15-17-37(18-16-36)39(46)43-41(21-5-6-22-41)40(47)42-38(30-33-8-3-2-4-9-33)10-7-23-44-24-26-45(27-25-44)31-34-19-28-48-29-20-34/h2-4,8-9,11-18,34,38H,5-7,10,19-31H2,1H3,(H,42,47)(H,43,46)/t38-/m0/s1

Standard InChI Key:  OTCVPAOGBITYCE-LHEWISCISA-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: 650.91

Molecular Weight (Monoisotopic): 650.4196

AlogP: 6.26

#Rotatable Bonds: 13

Polar Surface Area: 73.91

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 8.82

CX LogP: 6.62

CX LogD: 5.19

Aromatic Rings: 3

Heavy Atoms: 48

QED Weighted: 0.23

Np Likeness Score: -0.76

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