ID: ALA2413608

Max Phase: Preclinical

Molecular Formula: C22H24N2O6

Molecular Weight: 412.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(CN2C(=O)[C@@H]3C[C@@H](O)CN3C(=O)c3ccccc32)cc(OC)c1OC

Standard InChI:  InChI=1S/C22H24N2O6/c1-28-18-8-13(9-19(29-2)20(18)30-3)11-23-16-7-5-4-6-15(16)21(26)24-12-14(25)10-17(24)22(23)27/h4-9,14,17,25H,10-12H2,1-3H3/t14-,17+/m1/s1

Standard InChI Key:  KWJXQSQVOWQQJY-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: 412.44

Molecular Weight (Monoisotopic): 412.1634

AlogP: 1.83

#Rotatable Bonds: 5

Polar Surface Area: 88.54

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.75

CX Basic pKa:

CX LogP: 0.80

CX LogD: 0.80

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.81

Np Likeness Score: -0.15

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