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

ID: ALA4162649

Chembl Id: CHEMBL4162649

PubChem CID: 145958491

Max Phase: Preclinical

Molecular Formula: C19H26N6O7

Molecular Weight: 450.45

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C19H26N6O7/c20-19-24-16-11(17(30)25-19)8-10(22-16)9-14(27)21-7-3-1-2-4-13(26)23-12(18(31)32)5-6-15(28)29/h8,12H,1-7,9H2,(H,21,27)(H,23,26)(H,28,29)(H,31,32)(H4,20,22,24,25,30)/t12-/m0/s1

Standard InChI Key:  WKIIITBMPWEWKZ-LBPRGKRZSA-N

Alternative Forms

1. Parent:

   

   ALA4162649

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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: 450.45

Molecular Weight (Monoisotopic): 450.1863

AlogP: -0.51

#Rotatable Bonds: 13

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: 3.60

CX Basic pKa: 4.90

CX LogP: -2.35

CX LogD: -7.40

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.19

Np Likeness Score: -0.06

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