ID: ALA558769

Max Phase: Preclinical

Molecular Formula: C21H20ClN3O2

Molecular Weight: 345.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cl.O=C1c2ccccc2C(=O)N1CCCCn1ccnc1-c1ccccc1

Standard InChI:  InChI=1S/C21H19N3O2.ClH/c25-20-17-10-4-5-11-18(17)21(26)24(20)14-7-6-13-23-15-12-22-19(23)16-8-2-1-3-9-16;/h1-5,8-12,15H,6-7,13-14H2;1H

Standard InChI Key:  HUONGSQQCKLHRP-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: 345.40

Molecular Weight (Monoisotopic): 345.1477

AlogP: 3.63

#Rotatable Bonds: 6

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: 5.91

CX LogP: 3.43

CX LogD: 3.41

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.51

Np Likeness Score: -1.17

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