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

ID: ALA275659

Chembl Id: CHEMBL275659

PubChem CID: 136179616

Max Phase: Preclinical

Molecular Formula: C23H29N3O

Molecular Weight: 363.51

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C23H29N3O/c1-16-15-23(2)21(26(3)20-12-7-5-9-17(16)20)18-10-4-6-11-19(18)25-22(23)24-13-8-14-27/h4-7,9-12,16,21,27H,8,13-15H2,1-3H3,(H,24,25)/t16?,21-,23-/m0/s1

Standard InChI Key:  JREQNKZOHZDPJH-JOVCLPEHSA-N

Alternative Forms

1. Parent:

   

   ALA275659

   ---

2. Alternative Forms:

   

   ALA275659

   ---

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: 363.51

Molecular Weight (Monoisotopic): 363.2311

AlogP: 4.39

#Rotatable Bonds: 3

Polar Surface Area: 47.86

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.50

CX LogP: 4.00

CX LogD: 3.66

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.80

Np Likeness Score: 0.24

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