(6aalpha,8beta13aalpha)-N1-(6a,8,13,13a-tetrahydro-6a,8,13-trimethyl-7H-quino[4,3-b][1]benzazepin-6-yl)spermine

ID: ALA201249

Chembl Id: CHEMBL201249

PubChem CID: 136184485

Max Phase: Preclinical

Molecular Formula: C30H46N6

Molecular Weight: 490.74

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1C[C@]2(C)C(NCCCNCCCCNCCCN)=Nc3ccccc3[C@@H]2N(C)c2ccccc21

Standard InChI:  InChI=1S/C30H46N6/c1-23-22-30(2)28(36(3)27-15-7-5-12-24(23)27)25-13-4-6-14-26(25)35-29(30)34-21-11-20-33-18-9-8-17-32-19-10-16-31/h4-7,12-15,23,28,32-33H,8-11,16-22,31H2,1-3H3,(H,34,35)/t23?,28-,30-/m0/s1

Standard InChI Key:  HDCSRUUKMLAMTD-CLJULWAJSA-N

Alternative Forms

1. Parent:

   

   ALA201249

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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: 490.74

Molecular Weight (Monoisotopic): 490.3784

AlogP: 4.71

#Rotatable Bonds: 12

Polar Surface Area: 77.71

Molecular Species: BASE

HBA: 6

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.57

CX LogP: 3.80

CX LogD: -2.52

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.32

Np Likeness Score: 0.15

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