N1-(3,3-dimethyl-4-methylphenylamino-3,4-dihydroquinolin-2-yl)spermidine

ID: ALA425927

Chembl Id: CHEMBL425927

PubChem CID: 135475774

Max Phase: Preclinical

Molecular Formula: C25H37N5

Molecular Weight: 407.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(c1ccccc1)C1c2ccccc2N=C(NCCCNCCCCN)C1(C)C

Standard InChI:  InChI=1S/C25H37N5/c1-25(2)23(30(3)20-12-5-4-6-13-20)21-14-7-8-15-22(21)29-24(25)28-19-11-18-27-17-10-9-16-26/h4-8,12-15,23,27H,9-11,16-19,26H2,1-3H3,(H,28,29)

Standard InChI Key:  XVFOHFNGVCYGLB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA425927

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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: 407.61

Molecular Weight (Monoisotopic): 407.3049

AlogP: 4.24

#Rotatable Bonds: 10

Polar Surface Area: 65.68

Molecular Species: BASE

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.35

CX LogP: 3.77

CX LogD: -1.80

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.52

Np Likeness Score: -0.21

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