ID: ALA3793387

Max Phase: Preclinical

Molecular Formula: C20H21Cl2NO4

Molecular Weight: 410.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(OC1CCCCC1)c1ccc(NCc2cc(Cl)cc(Cl)c2O)cc1O

Standard InChI:  InChI=1S/C20H21Cl2NO4/c21-13-8-12(19(25)17(22)9-13)11-23-14-6-7-16(18(24)10-14)20(26)27-15-4-2-1-3-5-15/h6-10,15,23-25H,1-5,11H2

Standard InChI Key:  FCWFIAXYYMWJLN-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: 410.30

Molecular Weight (Monoisotopic): 409.0848

AlogP: 5.51

#Rotatable Bonds: 5

Polar Surface Area: 78.79

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.15

CX Basic pKa: 1.95

CX LogP: 6.22

CX LogD: 5.79

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.57

Np Likeness Score: -0.44

References

1. Chen D, Zhao T, Ni K, Dai P, Yang L, Xu Y, Li F..  (2016)  Metabolic investigation on ZL006 for the discovery of a potent prodrug for the treatment of cerebral ischemia.,  26  (9): [PMID:27025341] [10.1016/j.bmcl.2016.03.074]

Source

Source(1):

• Scientific Literature