ID: ALA2413606

Max Phase: Preclinical

Molecular Formula: C19H16F2N2O3

Molecular Weight: 358.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1[C@@H]2C[C@@H](O)CN2C(=O)c2ccccc2N1Cc1cc(F)cc(F)c1

Standard InChI:  InChI=1S/C19H16F2N2O3/c20-12-5-11(6-13(21)7-12)9-22-16-4-2-1-3-15(16)18(25)23-10-14(24)8-17(23)19(22)26/h1-7,14,17,24H,8-10H2/t14-,17+/m1/s1

Standard InChI Key:  OGKAIFHYNFCZOE-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: 358.34

Molecular Weight (Monoisotopic): 358.1129

AlogP: 2.09

#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: 1.55

CX LogD: 1.55

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.89

Np Likeness Score: -0.73

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