ID: ALA4789686

Max Phase: Preclinical

Molecular Formula: C20H22N4O7S

Molecular Weight: 462.48

Molecule Type: Unknown

Representations

Canonical SMILES:  Nc1nc2sc(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)o3)cc2c(=O)[nH]1

Standard InChI:  InChI=1S/C20H22N4O7S/c21-20-23-16(27)12-9-11(32-18(12)24-20)4-2-1-3-10-5-7-14(31-10)17(28)22-13(19(29)30)6-8-15(25)26/h5,7,9,13H,1-4,6,8H2,(H,22,28)(H,25,26)(H,29,30)(H3,21,23,24,27)/t13-/m0/s1

Standard InChI Key:  LYDGQYDYRQVOBF-ZDUSSCGKSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 462.48

Molecular Weight (Monoisotopic): 462.1209

AlogP: 1.77

#Rotatable Bonds: 11

Polar Surface Area: 188.61

Molecular Species: ACID

HBA: 8

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 11

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.50

CX Basic pKa: 3.81

CX LogP: 0.80

CX LogD: -4.81

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.26

Np Likeness Score: -0.66

References

1. Wallace-Povirk A,Tong N,Wong-Roushar J,O'Connor C,Zhou X,Hou Z,Bao X,Garcia GE,Li J,Kim S,Dann CE,Matherly LH,Gangjee A.  (2021)  Discovery of 6-substituted thieno[2,3-d]pyrimidine analogs as dual inhibitors of glycinamide ribonucleotide formyltransferase and 5-aminoimidazole-4-carboxamide ribonucleotide formyltransferase in de novo purine nucleotide biosynthesis in folate receptor expressing human tumors.,  37  [PMID:33773393] [10.1016/j.bmc.2021.116093]

Source

Source(1):

• Scientific Literature