ID: ALA4749978

Max Phase: Preclinical

Molecular Formula: C17H13BrF3N3O3S

Molecular Weight: 362.25

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(O)C(F)(F)F.O=c1[nH]c(-c2cccc(Br)c2)nc2sc3c(c12)CCNC3

Standard InChI:  InChI=1S/C15H12BrN3OS.C2HF3O2/c16-9-3-1-2-8(6-9)13-18-14(20)12-10-4-5-17-7-11(10)21-15(12)19-13;3-2(4,5)1(6)7/h1-3,6,17H,4-5,7H2,(H,18,19,20);(H,6,7)

Standard InChI Key:  QOASXOKCUDPTOB-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: 362.25

Molecular Weight (Monoisotopic): 360.9884

AlogP: 3.06

#Rotatable Bonds: 1

Polar Surface Area: 57.78

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.83

CX Basic pKa: 8.47

CX LogP: 2.42

CX LogD: 2.12

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.70

Np Likeness Score: -1.71

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