ID: ALA535802

Max Phase: Preclinical

Molecular Formula: C16H18ClN3O2

Molecular Weight: 283.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cccc2c1C(=O)N(CCCCn1ccnc1)C2=O.Cl

Standard InChI:  InChI=1S/C16H17N3O2.ClH/c1-12-5-4-6-13-14(12)16(21)19(15(13)20)9-3-2-8-18-10-7-17-11-18;/h4-7,10-11H,2-3,8-9H2,1H3;1H

Standard InChI Key:  NAKUABIYMDVYEL-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: 283.33

Molecular Weight (Monoisotopic): 283.1321

AlogP: 2.27

#Rotatable Bonds: 5

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: 6.54

CX LogP: 1.91

CX LogD: 1.87

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.62

Np Likeness Score: -1.31

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