(S)-N-((S)-1-(2-chlorophenyl)-2-(3,3-difluorocyclobutylamino)-2-oxoethyl)-1-(4-cyanopyridin-2-yl)-N-(3,5-difluorophenyl)-5-oxopyrrolidine-2-carboxamide

ID: ALA4444886

Cas Number: 1448346-43-7

PubChem CID: 89699884

Max Phase: Preclinical

Molecular Formula: C29H22ClF4N5O3

Molecular Weight: 599.97

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cc(F)cc(F)c2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1

Standard InChI:  InChI=1S/C29H22ClF4N5O3/c30-22-4-2-1-3-21(22)26(27(41)37-19-13-29(33,34)14-19)38(20-11-17(31)10-18(32)12-20)28(42)23-5-6-25(40)39(23)24-9-16(15-35)7-8-36-24/h1-4,7-12,19,23,26H,5-6,13-14H2,(H,37,41)/t23-,26-/m0/s1

Standard InChI Key:  KICQCOSIQLKQBA-OZXSUGGESA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4444886

   CID 89699884

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: 599.97

Molecular Weight (Monoisotopic): 599.1347

AlogP: 5.07

#Rotatable Bonds: 7

Polar Surface Area: 106.40

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.15

CX Basic pKa: ┄

CX LogP: 4.37

CX LogD: 4.37

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.38

Np Likeness Score: -1.47

References

1. Ma T, Zou F, Pusch S, Xu Y, von Deimling A, Zha X..  (2018)  Inhibitors of Mutant Isocitrate Dehydrogenases 1 and 2 (mIDH1/2): An Update and Perspective.,  61  (20): [PMID:29847930] [10.1021/acs.jmedchem.8b00159]

Source

Source(1):

• Scientific Literature