ID: ALA378098

Max Phase: Preclinical

Molecular Formula: C29H36N4O3

Molecular Weight: 488.63

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cccc(NC(=O)CN2N=C(C3CCCCC3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1

Standard InChI:  InChI=1S/C29H36N4O3/c1-20-11-10-14-22(17-20)30-26(35)19-33-28(36)32(18-25(34)29(2,3)4)24-16-9-8-15-23(24)27(31-33)21-12-6-5-7-13-21/h8-11,14-17,21H,5-7,12-13,18-19H2,1-4H3,(H,30,35)

Standard InChI Key:  RHDRWCGVMYVILD-UHFFFAOYSA-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: 488.63

Molecular Weight (Monoisotopic): 488.2787

AlogP: 5.78

#Rotatable Bonds: 6

Polar Surface Area: 82.08

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.66

CX Basic pKa: 0.80

CX LogP: 6.12

CX LogD: 6.12

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.56

Np Likeness Score: -1.19

References

1. McDonald IM, Austin C, Buck IM, Dunstone DJ, Griffin E, Harper EA, Hull RA, Kalindjian SB, Linney ID, Low CM, Pether MJ, Spencer J, Wright PT, Adatia T, Bashall A..  (2006)  Novel, achiral 1,3,4-benzotriazepine analogues of 1,4-benzodiazepine-based CCK(2) antagonists that display high selectivity over CCK(1) receptors.,  49  (7): [PMID:16570921] [10.1021/jm051219x]

Source

Source(1):

• Scientific Literature