(S)-1-(3-Chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-hydroxy-2-oxopyrrolidine-3-carboxylic Acid 3,5-Difluoro-benzylamide

ID: ALA4591797

Chembl Id: CHEMBL4591797

PubChem CID: 118884324

Max Phase: Preclinical

Molecular Formula: C19H15ClF2N4O3

Molecular Weight: 420.80

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(NCc1cc(F)cc(F)c1)[C@@]1(O)CCN(c2cnc3[nH]cc(Cl)c3c2)C1=O

Standard InChI:  InChI=1S/C19H15ClF2N4O3/c20-15-9-24-16-14(15)6-13(8-23-16)26-2-1-19(29,18(26)28)17(27)25-7-10-3-11(21)5-12(22)4-10/h3-6,8-9,29H,1-2,7H2,(H,23,24)(H,25,27)/t19-/m0/s1

Standard InChI Key:  RHDRMVDHQCJZDS-IBGZPJMESA-N

Alternative Forms

1. Parent:

   

   ALA4591797

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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: 420.80

Molecular Weight (Monoisotopic): 420.0801

AlogP: 2.28

#Rotatable Bonds: 4

Polar Surface Area: 98.32

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.75

CX Basic pKa: 1.74

CX LogP: 1.50

CX LogD: 1.50

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.56

Np Likeness Score: -0.89

References

1. Heinrich T, Seenisamy J, Becker F, Blume B, Bomke J, Dietz M, Eckert U, Friese-Hamim M, Gunera J, Hansen K, Leuthner B, Musil D, Pfalzgraf J, Rohdich F, Siegl C, Spuck D, Wegener A, Zenke FT..  (2019)  Identification of Methionine Aminopeptidase-2 (MetAP-2) Inhibitor M8891: A Clinical Compound for the Treatment of Cancer.,  62  (24): [PMID:31725285] [10.1021/acs.jmedchem.9b01070]

Source

Source(1):

• Scientific Literature