ID: ALA558783

Max Phase: Preclinical

Molecular Formula: C16H18ClN3O2

Molecular Weight: 283.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cl.O=C1c2ccccc2C(=O)N1CCCCCn1ccnc1

Standard InChI:  InChI=1S/C16H17N3O2.ClH/c20-15-13-6-2-3-7-14(13)16(21)19(15)10-5-1-4-9-18-11-8-17-12-18;/h2-3,6-8,11-12H,1,4-5,9-10H2;1H

Standard InChI Key:  IIYJUBVQFGOVIF-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: 2.35

#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: 6.54

CX LogP: 1.85

CX LogD: 1.81

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.60

Np Likeness Score: -1.23

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