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

ID: ALA4237601

Chembl Id: CHEMBL4237601

PubChem CID: 145984661

Max Phase: Preclinical

Molecular Formula: C24H24N4O3S

Molecular Weight: 448.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1ccc2c(Cc3ccc(-c4nccs4)cc3)cc(C(=O)N[C@@H]3CCOC[C@H]3O)nc21

Standard InChI:  InChI=1S/C24H24N4O3S/c1-28-9-6-18-17(12-15-2-4-16(5-3-15)24-25-8-11-32-24)13-20(26-22(18)28)23(30)27-19-7-10-31-14-21(19)29/h2-6,8-9,11,13,19,21,29H,7,10,12,14H2,1H3,(H,27,30)/t19-,21-/m1/s1

Standard InChI Key:  AUKATKSQEIQIBB-TZIWHRDSSA-N

Alternative Forms

1. Parent:

   

   ALA4237601

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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: 448.55

Molecular Weight (Monoisotopic): 448.1569

AlogP: 3.17

#Rotatable Bonds: 5

Polar Surface Area: 89.27

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.78

CX Basic pKa: 2.66

CX LogP: 2.95

CX LogD: 2.95

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.49

Np Likeness Score: -0.72

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