ID: ALA258630

Max Phase: Preclinical

Molecular Formula: C29H34N6O5

Molecular Weight: 546.63

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cccc(NC(=O)NC2C(=O)N(CC(=O)N3CCCC3)c3ccccc3N(CC(=O)N3CCCC3)C2=O)c1

Standard InChI:  InChI=1S/C29H34N6O5/c1-20-9-8-10-21(17-20)30-29(40)31-26-27(38)34(18-24(36)32-13-4-5-14-32)22-11-2-3-12-23(22)35(28(26)39)19-25(37)33-15-6-7-16-33/h2-3,8-12,17,26H,4-7,13-16,18-19H2,1H3,(H2,30,31,40)

Standard InChI Key:  TYMMXZFVKMSUTR-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: 546.63

Molecular Weight (Monoisotopic): 546.2591

AlogP: 2.11

#Rotatable Bonds: 6

Polar Surface Area: 122.37

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 5.05

CX Basic pKa:

CX LogP: 0.76

CX LogD: -1.53

Aromatic Rings: 2

Heavy Atoms: 40

QED Weighted: 0.54

Np Likeness Score: -1.18

References

1. Spencer J, Gaffen J, Griffin E, Harper EA, Linney ID, McDonald IM, Roberts SP, Shaxted ME, Adatia T, Bashall A..  (2008)  Achiral, selective CCK2 receptor antagonists based on a 1,3,5-benzotriazepine-2,4-dione template.,  16  (6): [PMID:18289857] [10.1016/j.bmc.2007.12.047]

Source

Source(1):

• Scientific Literature