ID: ALA2413596

Max Phase: Preclinical

Molecular Formula: C19H17BrN2O3

Molecular Weight: 401.26

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1[C@@H]2C[C@@H](O)CN2C(=O)c2ccccc2N1Cc1cccc(Br)c1

Standard InChI:  InChI=1S/C19H17BrN2O3/c20-13-5-3-4-12(8-13)10-21-16-7-2-1-6-15(16)18(24)22-11-14(23)9-17(22)19(21)25/h1-8,14,17,23H,9-11H2/t14-,17+/m1/s1

Standard InChI Key:  TVLDNLINZRNKES-PBHICJAKSA-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: 401.26

Molecular Weight (Monoisotopic): 400.0423

AlogP: 2.57

#Rotatable Bonds: 2

Polar Surface Area: 60.85

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.75

CX Basic pKa:

CX LogP: 2.04

CX LogD: 2.04

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.84

Np Likeness Score: -0.68

References

1. Addla D, Jallapally A, Kanwal A, Sridhar B, Banerjee SK, Kantevari S..  (2013)  Design, synthesis and evaluation of novel 2-hydroxypyrrolobenzodiazepine-5,11-dione analogues as potent angiotensin converting enzyme (ACE) inhibitors.,  21  (15): [PMID:23777825] [10.1016/j.bmc.2013.05.031]

Source

Source(1):

• Scientific Literature