(R)-3-((6-(2-(4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl)pyrimidin-5-yl)-2,2-dimethyl-3-oxoindolin-1-yl)methyl)picolinonitrile

ID: ALA4787790

Chembl Id: CHEMBL4787790

PubChem CID: 155294462

Max Phase: Preclinical

Molecular Formula: C28H29N7O3

Molecular Weight: 511.59

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@@H]1CN(c2ncc(-c3ccc4c(c3)N(Cc3cccnc3C#N)C(C)(C)C4=O)cn2)CCN1C(=O)CO

Standard InChI:  InChI=1S/C28H29N7O3/c1-18-15-33(9-10-34(18)25(37)17-36)27-31-13-21(14-32-27)19-6-7-22-24(11-19)35(28(2,3)26(22)38)16-20-5-4-8-30-23(20)12-29/h4-8,11,13-14,18,36H,9-10,15-17H2,1-3H3/t18-/m1/s1

Standard InChI Key:  BTHCNWXORDNTOR-GOSISDBHSA-N

Alternative Forms

1. Parent:

   

   ALA4787790

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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: 511.59

Molecular Weight (Monoisotopic): 511.2332

AlogP: 2.42

#Rotatable Bonds: 5

Polar Surface Area: 126.55

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.63

CX Basic pKa: 2.72

CX LogP: 2.27

CX LogD: 2.27

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.55

Np Likeness Score: -0.94

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