N-[(3S,4R)-3-hydroxytetrahydropyran-4-yl]-1-methyl-4-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxamide

ID: ALA4248057

Chembl Id: CHEMBL4248057

PubChem CID: 145982857

Max Phase: Preclinical

Molecular Formula: C25H27N5O3

Molecular Weight: 445.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1ccc(-c2ccc(Cc3cc(C(=O)N[C@@H]4CCOC[C@H]4O)nc4c3ccn4C)cc2)n1

Standard InChI:  InChI=1S/C25H27N5O3/c1-29-10-7-19-18(13-16-3-5-17(6-4-16)20-8-11-30(2)28-20)14-22(26-24(19)29)25(32)27-21-9-12-33-15-23(21)31/h3-8,10-11,14,21,23,31H,9,12-13,15H2,1-2H3,(H,27,32)/t21-,23-/m1/s1

Standard InChI Key:  NEPARMOYJQSFNQ-FYYLOGMGSA-N

Alternative Forms

1. Parent:

   

   ALA4248057

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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: 445.52

Molecular Weight (Monoisotopic): 445.2114

AlogP: 2.44

#Rotatable Bonds: 5

Polar Surface Area: 94.20

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.78

CX Basic pKa: 2.22

CX LogP: 2.73

CX LogD: 2.73

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.49

Np Likeness Score: -0.70

References

1. Engers JL, Childress ES, Long MF, Capstick RA, Luscombe VB, Cho HP, Dickerson JW, Rook JM, Blobaum AL, Niswender CM, Engers DW, Conn PJ, Lindsley CW..  (2018)  VU6007477, a Novel M1 PAM Based on a Pyrrolo[2,3-b]pyridine Carboxamide Core Devoid of Cholinergic Adverse Events.,  9  (9): [PMID:30258541] [10.1021/acsmedchemlett.8b00261]

Source

Source(1):

• Scientific Literature