(1-(4-(2-methylpyridin-4-yl)-3-(1H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)cyclopentyl)methanol

ID: ALA5287082

Chembl Id: CHEMBL5287082

Max Phase: Preclinical

Molecular Formula: C23H28N6O

Molecular Weight: 404.52

Names and Identifiers

Canonical SMILES:  Cc1cc(-c2c3c(nc(C4(CO)CCCC4)c2-c2nnn[nH]2)CCCCC3)ccn1

Standard InChI:  InChI=1S/C23H28N6O/c1-15-13-16(9-12-24-15)19-17-7-3-2-4-8-18(17)25-21(20(19)22-26-28-29-27-22)23(14-30)10-5-6-11-23/h9,12-13,30H,2-8,10-11,14H2,1H3,(H,26,27,28,29)

Standard InChI Key:  JDONBBWFRSZVOY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5287082

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 404.52

Molecular Weight (Monoisotopic): 404.2325

AlogP: 3.71

#Rotatable Bonds: 4

Polar Surface Area: 100.47

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.84

CX Basic pKa: 5.55

CX LogP: 1.82

CX LogD: 1.83

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.64

Np Likeness Score: -0.56

References

1. Floresta G, Pistarà V, Amata E, Dichiara M, Marrazzo A, Prezzavento O, Rescifina A..  (2017)  Adipocyte fatty acid binding protein 4 (FABP4) inhibitors. A comprehensive systematic review.,  138  [PMID:28738306] [10.1016/j.ejmech.2017.07.022]

Source

Source(1):

• Scientific Literature