ID: ALA545735

Max Phase: Preclinical

Molecular Formula: C23H30ClN3

Molecular Weight: 347.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCNC1=Nc2ccccc2[C@@H]2N(C)c3ccccc3C(C)C[C@]12C.Cl

Standard InChI:  InChI=1S/C23H29N3.ClH/c1-5-14-24-22-23(3)15-16(2)17-10-7-9-13-20(17)26(4)21(23)18-11-6-8-12-19(18)25-22;/h6-13,16,21H,5,14-15H2,1-4H3,(H,24,25);1H/t16?,21-,23-;/m0./s1

Standard InChI Key:  ULQJIQVMOHVNJI-DWODVSLYSA-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: 347.51

Molecular Weight (Monoisotopic): 347.2361

AlogP: 5.42

#Rotatable Bonds: 2

Polar Surface Area: 27.63

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 7.49

CX LogP: 5.51

CX LogD: 5.17

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.79

Np Likeness Score: 0.07

References

1. Eifler-Lima V, Uriac P, Huet J, Jenkins T, Thurston D.  (1995)  Relationship between cytotoxicity and DNA-binding affinity of amidine derivatives of tetrahydroquino[4,3-b][1]benzazepines and tetrahydrobenzo[k]naphthyridines,  5  (24): [10.1016/0960-894X(95)00526-9]

2. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays