1,12-Diamino-3,10-dimethyl-4,9-diazadodecane; 3,10-dimethylspermine

ID: ALA4446160

Chembl Id: CHEMBL4446160

PubChem CID: 153936872

Max Phase: Preclinical

Molecular Formula: C12H30N4

Molecular Weight: 230.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(CCN)NCCCCNC(C)CCN

Standard InChI:  InChI=1S/C12H30N4/c1-11(5-7-13)15-9-3-4-10-16-12(2)6-8-14/h11-12,15-16H,3-10,13-14H2,1-2H3

Standard InChI Key:  CUYBGHCEXIPBFW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4446160

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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: 230.40

Molecular Weight (Monoisotopic): 230.2470

AlogP: 0.42

#Rotatable Bonds: 11

Polar Surface Area: 76.10

Molecular Species: BASE

HBA: 4

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 10.87

CX LogP: -0.62

CX LogD: -8.03

Aromatic Rings: ┄

Heavy Atoms: 16

QED Weighted: 0.39

Np Likeness Score: 0.04

References

1. Khomutov M, Hyvönen MT, Simonian A, Formanovsky AA, Mikhura IV, Chizhov AO, Kochetkov SN, Alhonen L, Vepsäläinen J, Keinänen TA, Khomutov AR..  (2019)  Unforeseen Possibilities To Investigate the Regulation of Polyamine Metabolism Revealed by Novel C-Methylated Spermine Derivatives.,  62  (24): [PMID:31765147] [10.1021/acs.jmedchem.9b01666]

Source

Source(1):

• Scientific Literature