8-Chloro-3-(5-imidazol-1-yl-pentyl)-1H-quinazoline-2,4-dione

ID: ALA73158

Chembl Id: CHEMBL73158

PubChem CID: 13952791

Max Phase: Preclinical

Molecular Formula: C16H17ClN4O2

Molecular Weight: 332.79

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1[nH]c2c(Cl)cccc2c(=O)n1CCCCCn1ccnc1

Standard InChI:  InChI=1S/C16H17ClN4O2/c17-13-6-4-5-12-14(13)19-16(23)21(15(12)22)9-3-1-2-8-20-10-7-18-11-20/h4-7,10-11H,1-3,8-9H2,(H,19,23)

Standard InChI Key:  FPHKLPYHUMXACE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA73158

   8-Chloro-3-(5-imidazol-1-yl-pentyl)-1H-quinazoline-2,4-dione

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: 332.79

Molecular Weight (Monoisotopic): 332.1040

AlogP: 2.41

#Rotatable Bonds: 6

Polar Surface Area: 72.68

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.14

CX Basic pKa: 6.54

CX LogP: 3.15

CX LogD: 3.11

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.70

Np Likeness Score: -1.51

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