ID: ALA4100932

Max Phase: Preclinical

Molecular Formula: C33H33ClN4O2

Molecular Weight: 516.65

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cl.NCCCCN1N=C(/C=C/c2ccc(O)cc2)c2ccccc2N(Cc2ccc(-c3ccccc3)cc2)C1=O

Standard InChI:  InChI=1S/C33H32N4O2.ClH/c34-22-6-7-23-37-33(39)36(24-26-12-17-28(18-13-26)27-8-2-1-3-9-27)32-11-5-4-10-30(32)31(35-37)21-16-25-14-19-29(38)20-15-25;/h1-5,8-21,38H,6-7,22-24,34H2;1H/b21-16+;

Standard InChI Key:  BYBYAQSZISPRRE-JEBHESKQSA-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: 516.65

Molecular Weight (Monoisotopic): 516.2525

AlogP: 6.66

#Rotatable Bonds: 9

Polar Surface Area: 82.16

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.33

CX Basic pKa: 10.04

CX LogP: 5.40

CX LogD: 3.88

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.24

Np Likeness Score: -0.33

References

1. Douchez A, Billard E, Hébert TE, Chatenet D, Lubell WD..  (2017)  Design, Synthesis, and Biological Assessment of Biased Allosteric Modulation of the Urotensin II Receptor Using Achiral 1,3,4-Benzotriazepin-2-one Turn Mimics.,  60  (23): [PMID:29131958] [10.1021/acs.jmedchem.7b01525]

Source

Source(1):

• Scientific Literature