N-((1R,2R)-2-hydroxycyclohexyl)-1-methyl-4-(4-(1-methyl-1H-pyrazol-3-yl)benzyl)-1H-pyrrolo[2,3-b]pyridine-6-carboxamide

ID: ALA4246159

Chembl Id: CHEMBL4246159

PubChem CID: 145985065

Max Phase: Preclinical

Molecular Formula: C26H29N5O2

Molecular Weight: 443.55

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C26H29N5O2/c1-30-13-11-20-19(15-17-7-9-18(10-8-17)21-12-14-31(2)29-21)16-23(27-25(20)30)26(33)28-22-5-3-4-6-24(22)32/h7-14,16,22,24,32H,3-6,15H2,1-2H3,(H,28,33)/t22-,24-/m1/s1

Standard InChI Key:  QNEDIFOFDSOSLY-ISKFKSNPSA-N

Alternative Forms

1. Parent:

   

   ALA4246159

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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: 443.55

Molecular Weight (Monoisotopic): 443.2321

AlogP: 3.60

#Rotatable Bonds: 5

Polar Surface Area: 84.97

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.22

CX LogP: 4.18

CX LogD: 4.18

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.49

Np Likeness Score: -0.83

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