Dihydromotuporamine C trihydrochloride

ID: ALA3260557

Chembl Id: CHEMBL3260557

PubChem CID: 90675686

Max Phase: Preclinical

Molecular Formula: C20H44ClN3

Molecular Weight: 325.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.NCCCNCCCN1CCCCCCCCCCCCCC1

Standard InChI:  InChI=1S/C20H43N3.ClH/c21-15-13-16-22-17-14-20-23-18-11-9-7-5-3-1-2-4-6-8-10-12-19-23;/h22H,1-21H2;1H

Standard InChI Key:  YMEBMJCZQGMTTF-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

Calculated Properties

Molecular Weight: 325.59

Molecular Weight (Monoisotopic): 325.3457

AlogP: 4.31

#Rotatable Bonds: 7

Polar Surface Area: 41.29

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.59

CX LogP: 4.00

CX LogD: -1.23

Aromatic Rings: ┄

Heavy Atoms: 23

QED Weighted: 0.69

Np Likeness Score: -0.48

References

1. Muth A, Pandey V, Kaur N, Wason M, Baker C, Han X, Johnson TR, Altomare DA, Phanstiel O..  (2014)  Synthesis and biological evaluation of antimetastatic agents predicated upon dihydromotuporamine C and its carbocyclic derivatives.,  57  (10): [PMID:24784222] [10.1021/jm401906v]

Source

Source(1):

• Scientific Literature