N-((3S,4R)-3-hydroxytetrahydro-2H-pyran-4-yl)-1-methyl-4-((6-(1-methyl-1H-pyrazol-3-yl)pyridin-3-yl)methyl)-1H-pyrrolo[2,3-b]pyridine-6-carboxamide

ID: ALA4247625

Chembl Id: CHEMBL4247625

PubChem CID: 145984808

Max Phase: Preclinical

Molecular Formula: C24H26N6O3

Molecular Weight: 446.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1ccc(-c2ccc(Cc3cc(C(=O)N[C@@H]4CCOC[C@H]4O)nc4c3ccn4C)cn2)n1

Standard InChI:  InChI=1S/C24H26N6O3/c1-29-8-5-17-16(11-15-3-4-18(25-13-15)19-6-9-30(2)28-19)12-21(26-23(17)29)24(32)27-20-7-10-33-14-22(20)31/h3-6,8-9,12-13,20,22,31H,7,10-11,14H2,1-2H3,(H,27,32)/t20-,22-/m1/s1

Standard InChI Key:  APIVEMQPMAEJCG-IFMALSPDSA-N

Alternative Forms

1. Parent:

   

   ALA4247625

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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: 446.51

Molecular Weight (Monoisotopic): 446.2066

AlogP: 1.84

#Rotatable Bonds: 5

Polar Surface Area: 107.09

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.78

CX Basic pKa: 1.84

CX LogP: 1.90

CX LogD: 1.90

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.48

Np Likeness Score: -0.68

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