ID: ALA3275225

Max Phase: Preclinical

Molecular Formula: C19H20N6O6S

Molecular Weight: 460.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1nc(=O)c2c([nH]1)NCC(CSc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2

Standard InChI:  InChI=1S/C19H20N6O6S/c20-19-24-15-14(17(29)25-19)22-10(7-21-15)8-32-11-3-1-9(2-4-11)16(28)23-12(18(30)31)5-6-13(26)27/h1-4,12H,5-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,20,21,24,25,29)/t12-/m0/s1

Standard InChI Key:  KPENJEPBRSFIHQ-LBPRGKRZSA-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: 460.47

Molecular Weight (Monoisotopic): 460.1165

AlogP: 0.69

#Rotatable Bonds: 9

Polar Surface Area: 199.86

Molecular Species: ACID

HBA: 9

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 2.99

CX Basic pKa: 3.55

CX LogP: -1.49

CX LogD: -7.30

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.29

Np Likeness Score: -0.19

References

1. Nair MG, Campbell PT..  (1976)  Folate analogues altered in the C9-N10 bridge region. 10-Oxafolic acid and 10-oxaaminopterin.,  19  (6): [PMID:820858] [10.1021/jm00228a018]

Source

Source(1):

• Scientific Literature