N1,N4-di(buta-2,3-dienyl)butane-1,4-diamine dihydrochloride

ID: ALA4439012

Chembl Id: CHEMBL4439012

Cas Number: 93565-01-6

PubChem CID: 3035046

Product Number: S78853

Max Phase: Preclinical

Molecular Formula: C12H22Cl2N2

Molecular Weight: 192.31

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=C=CCNCCCCNCC=C=C.Cl.Cl

Standard InChI:  InChI=1S/C12H20N2.2ClH/c1-3-5-9-13-11-7-8-12-14-10-6-4-2;;/h5-6,13-14H,1-2,7-12H2;2*1H

Standard InChI Key:  ITVRWVVFVHINOH-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 192.31

Molecular Weight (Monoisotopic): 192.1626

AlogP: 1.63

#Rotatable Bonds: 9

Polar Surface Area: 24.06

Molecular Species: BASE

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.81

CX LogP: 1.96

CX LogD: -2.19

Aromatic Rings: ┄

Heavy Atoms: 14

QED Weighted: 0.43

Np Likeness Score: 0.17

References

1. Holshouser S, Dunworth M, Murray-Stewart T, Peterson YK, Burger P, Kirkpatrick J, Chen HH, Casero RA, Woster PM..  (2019)  Dual inhibitors of LSD1 and spermine oxidase.,  10  (5): [PMID:31191868] [10.1039/C8MD00610E]

Source

Source(1):

• Scientific Literature