ID: ALA17116

Max Phase: Preclinical

Molecular Formula: C18H19N5O7

Molecular Weight: 417.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  NC1=NC(=O)C2N=C(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)COC2N1

Standard InChI:  InChI=1S/C18H19N5O7/c19-18-22-15(27)13-16(23-18)30-7-11(20-13)8-1-3-9(4-2-8)14(26)21-10(17(28)29)5-6-12(24)25/h1-4,10,13,16H,5-7H2,(H,21,26)(H,24,25)(H,28,29)(H3,19,22,23,27)

Standard InChI Key:  FMDCGKMELCGRDQ-UHFFFAOYSA-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: 417.38

Molecular Weight (Monoisotopic): 417.1284

AlogP: -1.31

#Rotatable Bonds: 7

Polar Surface Area: 192.77

Molecular Species: ACID

HBA: 8

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 12

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.10

CX Basic pKa: 6.35

CX LogP: -2.58

CX LogD: -6.75

Aromatic Rings: 1

Heavy Atoms: 30

QED Weighted: 0.36

Np Likeness Score: 0.03

References

1. Nair MG, Salter OC, Kisliuk RL, Gaumont Y, North G..  (1983)  Folate analogues. 22. Synthesis and biological evaluation of two analogues of dihydrofolic acid possessing a 7,8-dihydro-8-oxapterin ring system.,  26  (8): [PMID:6410065] [10.1021/jm00362a015]

Source

Source(1):

• Scientific Literature