ID: ALA537618

Max Phase: Preclinical

Molecular Formula: C15H17ClN4O2

Molecular Weight: 284.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cl.O=C1c2ccccc2C(=O)N1CCCCCn1cncn1

Standard InChI:  InChI=1S/C15H16N4O2.ClH/c20-14-12-6-2-3-7-13(12)15(21)19(14)9-5-1-4-8-18-11-16-10-17-18;/h2-3,6-7,10-11H,1,4-5,8-9H2;1H

Standard InChI Key:  MNYAREPDWBUZMG-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: 284.32

Molecular Weight (Monoisotopic): 284.1273

AlogP: 1.74

#Rotatable Bonds: 6

Polar Surface Area: 68.09

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.07

CX LogP: 1.48

CX LogD: 1.48

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.60

Np Likeness Score: -1.46

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