(S)-2-{2-[2-(2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)-acetylamino]-acetylamino}-pentanedioic acid

ID: ALA4177183

Chembl Id: CHEMBL4177183

PubChem CID: 145971275

Max Phase: Preclinical

Molecular Formula: C15H18N6O7

Molecular Weight: 394.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1nc2[nH]c(CC(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2c(=O)[nH]1

Standard InChI:  InChI=1S/C15H18N6O7/c16-15-20-12-7(13(26)21-15)3-6(18-12)4-9(22)17-5-10(23)19-8(14(27)28)1-2-11(24)25/h3,8H,1-2,4-5H2,(H,17,22)(H,19,23)(H,24,25)(H,27,28)(H4,16,18,20,21,26)/t8-/m0/s1

Standard InChI Key:  PFJDDXFAFBODCL-QMMMGPOBSA-N

Alternative Forms

1. Parent:

   

   ALA4177183

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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: 394.34

Molecular Weight (Monoisotopic): 394.1237

AlogP: -2.07

#Rotatable Bonds: 9

Polar Surface Area: 220.36

Molecular Species: ACID

HBA: 7

HBD: 7

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.21

CX Basic pKa: 4.76

CX LogP: -3.90

CX LogD: -9.12

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.25

Np Likeness Score: -0.19

References

1. Xing R, Zhang H, Yuan J, Zhang K, Li L, Guo H, Zhao L, Zhang C, Li S, Gao T, Liu Y, Wang L..  (2017)  Novel 6-substituted benzoyl and non-benzoyl straight chain pyrrolo[2,3-d]pyrimidines as potential antitumor agents with multitargeted inhibition of TS, GARFTase and AICARFTase.,  139  [PMID:28830032] [10.1016/j.ejmech.2017.08.032]

Source

Source(1):

• Scientific Literature