N-[4-(4-Ethylamino-but-2-enylamino)-but-2-enyl]-N'-(4-ethylamino-butyl)-but-2-ene-1,4-diamine; 5M HCl

ID: ALA1237395

Chembl Id: CHEMBL1237395

PubChem CID: 52945417

Max Phase: Preclinical

Molecular Formula: C20H46Cl5N5

Molecular Weight: 351.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCNC/C=C\CNC/C=C\CNC/C=C\CNCCCCNCC.Cl.Cl.Cl.Cl.Cl

Standard InChI:  InChI=1S/C20H41N5.5ClH/c1-3-21-13-5-7-15-23-17-9-11-19-25-20-12-10-18-24-16-8-6-14-22-4-2;;;;;/h5,7,9-12,21-25H,3-4,6,8,13-20H2,1-2H3;5*1H/b7-5-,11-9-,12-10-;;;;;

Standard InChI Key:  OREBMPXUHCHOME-XCUZEIFESA-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

Calculated Properties

Molecular Weight: 351.58

Molecular Weight (Monoisotopic): 351.3362

AlogP: 1.42

#Rotatable Bonds: 19

Polar Surface Area: 60.15

Molecular Species: BASE

HBA: 5

HBD: 5

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.77

CX LogP: 1.22

CX LogD: -9.88

Aromatic Rings: ┄

Heavy Atoms: 25

QED Weighted: 0.18

Np Likeness Score: -0.03

References

1. Reddy VK, Sarkar A, Valasinas A, Marton LJ, Basu HS, Frydman B..  (2001)  cis-Unsaturated analogues of 3,8,13,18,23-pentaazapentacosane (BE-4-4-4-4): synthesis and growth inhibitory effects on human prostate cancer cell lines.,  44  (3): [PMID:11462980] [10.1021/jm000310s]

Source

Source(1):

• Scientific Literature