ID: ALA1743612

Max Phase: Preclinical

Molecular Formula: C18H23Cl2N5O

Molecular Weight: 359.86

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cl.O=c1c2cc(Cl)ccc2nnn1CCCCCCCCn1ccnc1

Standard InChI:  InChI=1S/C18H22ClN5O.ClH/c19-15-7-8-17-16(13-15)18(25)24(22-21-17)11-6-4-2-1-3-5-10-23-12-9-20-14-23;/h7-9,12-14H,1-6,10-11H2;1H

Standard InChI Key:  UIUOHISVQYNPFQ-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: 359.86

Molecular Weight (Monoisotopic): 359.1513

AlogP: 3.68

#Rotatable Bonds: 9

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: 4.88

CX LogD: 4.84

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.55

Np Likeness Score: -1.95

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