ID: ALA4790375

Max Phase: Preclinical

Molecular Formula: C19H20N4O6S2

Molecular Weight: 464.53

Molecule Type: Unknown

Representations

Canonical SMILES:  Nc1nc2sc(CCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)cc2c(=O)[nH]1

Standard InChI:  InChI=1S/C19H20N4O6S2/c20-19-22-15(26)11-8-10(31-17(11)23-19)3-1-2-9-4-6-13(30-9)16(27)21-12(18(28)29)5-7-14(24)25/h4,6,8,12H,1-3,5,7H2,(H,21,27)(H,24,25)(H,28,29)(H3,20,22,23,26)/t12-/m0/s1

Standard InChI Key:  VCNJYHGDMDELAI-LBPRGKRZSA-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: 464.53

Molecular Weight (Monoisotopic): 464.0824

AlogP: 1.85

#Rotatable Bonds: 10

Polar Surface Area: 175.47

Molecular Species: ACID

HBA: 8

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.67

CX Basic pKa: 3.35

CX LogP: 1.64

CX LogD: -3.85

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.30

Np Likeness Score: -0.77

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