N-[3,3-dimethyl-4(4-methylaminophenyl)-3,4-dihydroquinolin-2-yl]putrescine

ID: ALA199956

Chembl Id: CHEMBL199956

PubChem CID: 135399973

Max Phase: Preclinical

Molecular Formula: C22H30N4

Molecular Weight: 350.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNc1ccc(C2c3ccccc3N=C(NCCCCN)C2(C)C)cc1

Standard InChI:  InChI=1S/C22H30N4/c1-22(2)20(16-10-12-17(24-3)13-11-16)18-8-4-5-9-19(18)26-21(22)25-15-7-6-14-23/h4-5,8-13,20,24H,6-7,14-15,23H2,1-3H3,(H,25,26)

Standard InChI Key:  DTQCHPMLUUYVOI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA199956

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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: 350.51

Molecular Weight (Monoisotopic): 350.2470

AlogP: 4.26

#Rotatable Bonds: 6

Polar Surface Area: 62.44

Molecular Species: BASE

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.92

CX LogP: 3.44

CX LogD: -0.07

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.68

Np Likeness Score: 0.16

References

1. Delcros JG, Tomasi S, Duhieu S, Foucault M, Martin B, Le Roch M, Eifler-Lima V, Renault J, Uriac P..  (2006)  Effect of polyamine homologation on the transport and biological properties of heterocyclic amidines.,  49  (1): [PMID:16392808] [10.1021/jm050018q]

Source

Source(1):

• Scientific Literature