ID: ALA355614

Max Phase: Preclinical

Molecular Formula: C14H11Cl2N3O2

Molecular Weight: 324.17

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1c2ccc(Cl)c(Cl)c2C(=O)N1CCCn1ccnc1

Standard InChI:  InChI=1S/C14H11Cl2N3O2/c15-10-3-2-9-11(12(10)16)14(21)19(13(9)20)6-1-5-18-7-4-17-8-18/h2-4,7-8H,1,5-6H2

Standard InChI Key:  VGDBZXLQLMKDBA-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: 324.17

Molecular Weight (Monoisotopic): 323.0228

AlogP: 2.88

#Rotatable Bonds: 4

Polar Surface Area: 55.20

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.79

CX LogP: 2.09

CX LogD: 2.02

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.81

Np Likeness Score: -1.54

References

1. Press JB, Wright WB, Chan PS, Marsico JW, Haug MF, Tauber J, Tomcufcik AS..  (1986)  Thromboxane synthetase inhibitors and antihypertensive agents. 2. N-[(1H-imidazol-1-yl)alkyl]-1H-isoindole-1,3(2H)-diones and N-[(1H-1,2,4-triazol-1-yl)alkyl]-1H-isoindole-1,3(2H)-diones as unique antihypertensive agents.,  29  (5): [PMID:3517332] [10.1021/jm00155a036]

Source

Source(1):

• Scientific Literature