ID: ALA498800

Max Phase: Preclinical

Molecular Formula: C19H19N5O6

Molecular Weight: 413.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1nc2[nH]c(Cc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1

Standard InChI:  InChI=1S/C19H19N5O6/c20-19-23-15-12(17(28)24-19)8-11(21-15)7-9-1-3-10(4-2-9)16(27)22-13(18(29)30)5-6-14(25)26/h1-4,8,13H,5-7H2,(H,22,27)(H,25,26)(H,29,30)(H4,20,21,23,24,28)/t13-/m0/s1

Standard InChI Key:  LHMUZCZEUVKRGD-ZDUSSCGKSA-N

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

Properties

Molecular Weight: 413.39

Molecular Weight (Monoisotopic): 413.1335

AlogP: 0.47

#Rotatable Bonds: 8

Polar Surface Area: 191.26

Molecular Species: ACID

HBA: 6

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.36

CX Basic pKa: 3.09

CX LogP: -0.39

CX LogD: -6.23

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.31

Np Likeness Score: -0.01

References

1. Deng Y, Wang Y, Cherian C, Hou Z, Buck SA, Matherly LH, Gangjee A..  (2008)  Synthesis and discovery of high affinity folate receptor-specific glycinamide ribonucleotide formyltransferase inhibitors with antitumor activity.,  51  (16): [PMID:18680275] [10.1021/jm8003366]

Source

Source(1):

• Scientific Literature