ID: ALA1743617

Max Phase: Preclinical

Molecular Formula: C14H15BrClN5O

Molecular Weight: 348.20

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cl.O=c1c2cc(Br)ccc2nnn1CCCCn1ccnc1

Standard InChI:  InChI=1S/C14H14BrN5O.ClH/c15-11-3-4-13-12(9-11)14(21)20(18-17-13)7-2-1-6-19-8-5-16-10-19;/h3-5,8-10H,1-2,6-7H2;1H

Standard InChI Key:  BRKKMLDPPIEDMB-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: 348.20

Molecular Weight (Monoisotopic): 347.0382

AlogP: 2.23

#Rotatable Bonds: 5

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: 3.27

CX LogD: 3.23

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.66

Np Likeness Score: -2.19

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