ID: ALA16681

Max Phase: Preclinical

Molecular Formula: C19H21N5O7

Molecular Weight: 431.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  NC1=NC(=O)C2N=C(Cc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)COC2N1

Standard InChI:  InChI=1S/C19H21N5O7/c20-19-23-16(28)14-17(24-19)31-8-11(21-14)7-9-1-3-10(4-2-9)15(27)22-12(18(29)30)5-6-13(25)26/h1-4,12,14,17H,5-8H2,(H,22,27)(H,25,26)(H,29,30)(H3,20,23,24,28)

Standard InChI Key:  RDGQBRHIWMVSEW-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: 431.41

Molecular Weight (Monoisotopic): 431.1441

AlogP: -1.11

#Rotatable Bonds: 8

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: 3.32

CX Basic pKa: 6.33

CX LogP: -2.22

CX LogD: -6.29

Aromatic Rings: 1

Heavy Atoms: 31

QED Weighted: 0.34

Np Likeness Score: 0.12

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