ID: ALA4782881

Max Phase: Preclinical

Molecular Formula: C18H16F3N3O4S

Molecular Weight: 313.38

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(-c2nc3sc4c(c3c(=O)[nH]2)CCNC4)cc1.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C16H15N3O2S.C2HF3O2/c1-21-10-4-2-9(3-5-10)14-18-15(20)13-11-6-7-17-8-12(11)22-16(13)19-14;3-2(4,5)1(6)7/h2-5,17H,6-8H2,1H3,(H,18,19,20);(H,6,7)

Standard InChI Key:  CZFJMZTZNYYPLN-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: 313.38

Molecular Weight (Monoisotopic): 313.0885

AlogP: 2.31

#Rotatable Bonds: 2

Polar Surface Area: 67.01

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.74

CX Basic pKa: 8.43

CX LogP: 1.46

CX LogD: 1.19

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.76

Np Likeness Score: -1.40

References

1. Gold M,Köhler L,Lanzloth C,Andronache I,Anant S,Dandawate P,Biersack B,Schobert R.  (2020)  Synthesis and bioevaluation of new vascular-targeting and anti-angiogenic thieno[2,3-d]pyrimidin-4(3H)-ones.,  189  [PMID:31958738] [10.1016/j.ejmech.2020.112060]

Source

Source(1):

• Scientific Literature