(R)-3-((2,2-dimethyl-3-oxo-6-(2-(3-oxohexahydroimidazo[1,5-a]pyrazin-7(1H)-yl)pyrimidin-5-yl)indolin-1-yl)methyl)picolinonitrile

ID: ALA4793924

Chembl Id: CHEMBL4793924

PubChem CID: 162673748

Max Phase: Preclinical

Molecular Formula: C27H26N8O2

Molecular Weight: 494.56

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1(C)C(=O)c2ccc(-c3cnc(N4CCN5C(=O)NC[C@@H]5C4)nc3)cc2N1Cc1cccnc1C#N

Standard InChI:  InChI=1S/C27H26N8O2/c1-27(2)24(36)21-6-5-17(10-23(21)35(27)15-18-4-3-7-29-22(18)11-28)19-12-30-25(31-13-19)33-8-9-34-20(16-33)14-32-26(34)37/h3-7,10,12-13,20H,8-9,14-16H2,1-2H3,(H,32,37)/t20-/m1/s1

Standard InChI Key:  GWNZYBKAOUOJHU-HXUWFJFHSA-N

Alternative Forms

1. Parent:

   

   ALA4793924

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 494.56

Molecular Weight (Monoisotopic): 494.2179

AlogP: 2.61

#Rotatable Bonds: 4

Polar Surface Area: 118.35

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.51

CX Basic pKa: 2.72

CX LogP: 2.45

CX LogD: 2.45

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.59

Np Likeness Score: -0.95

References

1. Dietrich JD,Longenecker KL,Wilson NS,Goess C,Panchal SC,Swann SL,Petros AM,Hobson AD,Ihle D,Song D,Richardson P,Comess KM,Cox PB,Dombrowski A,Sarris K,Donnelly-Roberts DL,Duignan DB,Gomtsyan A,Jung P,Krueger AC,Mathieu S,McClure A,Stoll VS,Wetter J,Mankovich JA,Hajduk PJ,Vasudevan A,Stoffel RH,Sun C.  (2021)  Development of Orally Efficacious Allosteric Inhibitors of TNFα via Fragment-Based Drug Design.,  64  (1.0): [PMID:33378180] [10.1021/acs.jmedchem.0c01280]

Source

Source(1):

• Scientific Literature