ID: ALA165997

Max Phase: Preclinical

Molecular Formula: C15H14BrN3O2

Molecular Weight: 348.20

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1c2cccc(Br)c2C(=O)N1CCCCn1ccnc1

Standard InChI:  InChI=1S/C15H14BrN3O2/c16-12-5-3-4-11-13(12)15(21)19(14(11)20)8-2-1-7-18-9-6-17-10-18/h3-6,9-10H,1-2,7-8H2

Standard InChI Key:  XVWIODNTSVLCGI-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: 348.20

Molecular Weight (Monoisotopic): 347.0269

AlogP: 2.72

#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: 2.17

CX LogD: 2.13

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.62

Np Likeness Score: -1.44

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