(6aS,8R,12bS)-N6-(4-aminobutyl)-N9,6a,8-trimethyl-6a,7,8,12b-tetrahydrobenzo[k]phenanthridine-6,9-diamine

ID: ALA382499

Chembl Id: CHEMBL382499

PubChem CID: 136184486

Max Phase: Preclinical

Molecular Formula: C24H32N4

Molecular Weight: 376.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNc1cccc2c1[C@H](C)C[C@]1(C)C(NCCCCN)=Nc3ccccc3[C@H]21

Standard InChI:  InChI=1S/C24H32N4/c1-16-15-24(2)22(18-10-8-12-20(26-3)21(16)18)17-9-4-5-11-19(17)28-23(24)27-14-7-6-13-25/h4-5,8-12,16,22,26H,6-7,13-15,25H2,1-3H3,(H,27,28)/t16-,22-,24+/m1/s1

Standard InChI Key:  LSYYLXCUMSLSHG-OAEOJWKDSA-N

Alternative Forms

1. Parent:

   

   ALA382499

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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: 376.55

Molecular Weight (Monoisotopic): 376.2627

AlogP: 4.75

#Rotatable Bonds: 5

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: 9.91

CX LogP: 3.78

CX LogD: 0.55

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.66

Np Likeness Score: 0.26

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