ID: ALA104069

Max Phase: Preclinical

Molecular Formula: C19H22ClN5O

Molecular Weight: 371.87

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#CN/C(=N\CCCCCCOc1ccccc1Cl)Nc1ccncc1

Standard InChI:  InChI=1S/C19H22ClN5O/c20-17-7-3-4-8-18(17)26-14-6-2-1-5-11-23-19(24-15-21)25-16-9-12-22-13-10-16/h3-4,7-10,12-13H,1-2,5-6,11,14H2,(H2,22,23,24,25)

Standard InChI Key:  BOHZGHNXINCIBJ-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: 371.87

Molecular Weight (Monoisotopic): 371.1513

AlogP: 4.21

#Rotatable Bonds: 9

Polar Surface Area: 82.33

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.62

CX LogP: 3.93

CX LogD: 3.92

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.23

Np Likeness Score: -1.14

References

1. Schou C, Ottosen ER, Petersen HJ, Bjorkling F, Latini S, Hjarnaa PV, Bramm E, Binderup L.  (1997)  Novel cyanoguanidines with potent oral antitumour activity,  7  (24): [10.1016/S0960-894X(97)10152-4]

Source

Source(1):

• Scientific Literature