3-(5-Imidazol-1-yl-pentyl)-6-methyl-3H-benzo[d][1,2,3]triazin-4-one HCl

ID: ALA1743615

Chembl Id: CHEMBL1743615

PubChem CID: 13952858

Max Phase: Preclinical

Molecular Formula: C16H20ClN5O

Molecular Weight: 297.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc2nnn(CCCCCn3ccnc3)c(=O)c2c1.Cl

Standard InChI:  InChI=1S/C16H19N5O.ClH/c1-13-5-6-15-14(11-13)16(22)21(19-18-15)9-4-2-3-8-20-10-7-17-12-20;/h5-7,10-12H,2-4,8-9H2,1H3;1H

Standard InChI Key:  YCMPOGACEAMLCC-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

Calculated Properties

Molecular Weight: 297.36

Molecular Weight (Monoisotopic): 297.1590

AlogP: 2.17

#Rotatable Bonds: 6

Polar Surface Area: 65.60

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.54

CX LogP: 3.45

CX LogD: 3.41

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.65

Np Likeness Score: -2.06

References

1. Wright WB, Tomcufcik AS, Chan PS, Marsico JW, Press JB..  (1987)  Thromboxane synthetase inhibitors and antihypertensive agents. 4. N-[(1H-imidazol-1-yl)alkyl] derivatives of quinazoline-2,4(1H,3H)-diones, quinazolin-4(3H)-ones, and 1,2,3-benzotriazin-4(3H)-ones.,  30  (12): [PMID:3681898] [10.1021/jm00395a016]

Source

Source(1):

• Scientific Literature