ID: ALA1743610

Max Phase: Preclinical

Molecular Formula: C15H18ClN5O

Molecular Weight: 283.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cl.O=c1c2ccccc2nnn1CCCCCn1ccnc1

Standard InChI:  InChI=1S/C15H17N5O.ClH/c21-15-13-6-2-3-7-14(13)17-18-20(15)10-5-1-4-9-19-11-8-16-12-19;/h2-3,6-8,11-12H,1,4-5,9-10H2;1H

Standard InChI Key:  MJHWSUQLWCVVCX-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): 283.1433

AlogP: 1.86

#Rotatable Bonds: 6

Polar Surface Area: 65.60

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.54

CX LogP: 2.94

CX LogD: 2.90

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.65

Np Likeness Score: -2.00

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