4-(1R,2S,6R,7S)-4-Aza-tricyclo[5.2.1.0(2,6)]dec-8-en-4-yl-N-quinolin-8-yl-benzamide

ID: ALA2431798

PubChem CID: 73347820

Max Phase: Preclinical

Molecular Formula: C25H23N3O

Molecular Weight: 381.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1cccc2cccnc12)c1ccc(N2C[C@@H]3[C@H](C2)[C@@H]2C=C[C@H]3C2)cc1

Standard InChI:  InChI=1S/C25H23N3O/c29-25(27-23-5-1-3-16-4-2-12-26-24(16)23)17-8-10-20(11-9-17)28-14-21-18-6-7-19(13-18)22(21)15-28/h1-12,18-19,21-22H,13-15H2,(H,27,29)/t18-,19+,21-,22+

Standard InChI Key:  YMZZEZMOHPNZKY-ZIEJVCCYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2431798

   4-[(1R,2S,6R,7S)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-quinolin-8-ylbenzamide

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: 381.48

Molecular Weight (Monoisotopic): 381.1841

AlogP: 4.75

#Rotatable Bonds: 3

Polar Surface Area: 45.23

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.84

CX LogP: 4.20

CX LogD: 4.20

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.67

Np Likeness Score: -1.02

References

1. Narwal M, Koivunen J, Haikarainen T, Obaji E, Legala OE, Venkannagari H, Joensuu P, Pihlajaniemi T, Lehtiö L..  (2013)  Discovery of tankyrase inhibiting flavones with increased potency and isoenzyme selectivity.,  56  (20): [PMID:24116873] [10.1021/jm401463y]

Source

Source(1):

• Scientific Literature