ID: ALA4547571

Max Phase: Preclinical

Molecular Formula: C21H17N5O6S

Molecular Weight: 467.46

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(NCc1ccc(CNC(=O)c2cc(=O)c(O)cn2O)cc1)c1csc2nc[nH]c(=O)c12

Standard InChI:  InChI=1S/C21H17N5O6S/c27-15-5-14(26(32)8-16(15)28)19(30)23-7-12-3-1-11(2-4-12)6-22-18(29)13-9-33-21-17(13)20(31)24-10-25-21/h1-5,8-10,28,32H,6-7H2,(H,22,29)(H,23,30)(H,24,25,31)

Standard InChI Key:  SNGVPWMEHVBZGP-UHFFFAOYSA-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: 467.46

Molecular Weight (Monoisotopic): 467.0900

AlogP: 0.95

#Rotatable Bonds: 6

Polar Surface Area: 166.41

Molecular Species: NEUTRAL

HBA: 9

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.55

CX Basic pKa: 0.28

CX LogP: -0.09

CX LogD: -0.09

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.26

Np Likeness Score: -0.88

References

1. Zhong W, Pasunooti KK, Balamkundu S, Wong YH, Nah Q, Gadi V, Gnanakalai S, Chionh YH, McBee ME, Gopal P, Lim SH, Olivier N, Buurman ET, Dick T, Liu CF, Lescar J, Dedon PC..  (2019)  Thienopyrimidinone Derivatives That Inhibit Bacterial tRNA (Guanine37-N¹)-Methyltransferase (TrmD) by Restructuring the Active Site with a Tyrosine-Flipping Mechanism.,  62  (17): [PMID:31442049] [10.1021/acs.jmedchem.9b00582]

Source

Source(1):

• Scientific Literature