ID: ALA3335603

Max Phase: Preclinical

Molecular Formula: C14H14N4O3S

Molecular Weight: 318.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1nc2[nH]c(CCCc3ccc(C(=O)O)s3)cc2c(=O)[nH]1

Standard InChI:  InChI=1S/C14H14N4O3S/c15-14-17-11-9(12(19)18-14)6-7(16-11)2-1-3-8-4-5-10(22-8)13(20)21/h4-6H,1-3H2,(H,20,21)(H4,15,16,17,18,19)

Standard InChI Key:  JDEDSYACCNIRFX-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: 318.36

Molecular Weight (Monoisotopic): 318.0787

AlogP: 1.77

#Rotatable Bonds: 5

Polar Surface Area: 124.86

Molecular Species: ACID

HBA: 5

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.35

CX Basic pKa: 4.64

CX LogP: 1.21

CX LogD: -1.10

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.57

Np Likeness Score: -0.47

References

1. Golani LK, George C, Zhao S, Raghavan S, Orr S, Wallace A, Wilson MR, Hou Z, Matherly LH, Gangjee A..  (2014)  Structure-activity profiles of novel 6-substituted pyrrolo[2,3-d]pyrimidine thienoyl antifolates with modified amino acids for cellular uptake by folate receptors α and β and the proton-coupled folate transporter.,  57  (19): [PMID:25234128] [10.1021/jm501113m]

Source

Source(1):

• Scientific Literature