ID: ALA4227228

Max Phase: Preclinical

Molecular Formula: C28H24FN5O2

Molecular Weight: 481.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(-c2cc(C(=O)N[C@H](C)c3ccc(F)cn3)cc(C3=NO[C@H](c4ccccn4)C3)c2)nc1

Standard InChI:  InChI=1S/C28H24FN5O2/c1-17-6-8-24(31-15-17)19-11-20(26-14-27(36-34-26)25-5-3-4-10-30-25)13-21(12-19)28(35)33-18(2)23-9-7-22(29)16-32-23/h3-13,15-16,18,27H,14H2,1-2H3,(H,33,35)/t18-,27+/m1/s1

Standard InChI Key:  SUXRXYKUAHNUAX-CLYVBNDRSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 481.53

Molecular Weight (Monoisotopic): 481.1914

AlogP: 5.34

#Rotatable Bonds: 6

Polar Surface Area: 89.36

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 4.75

CX LogP: 4.36

CX LogD: 4.36

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.40

Np Likeness Score: -1.40

References

1. Ginnetti AT, Paone DV, Stauffer SR, Potteiger CM, Shaw AW, Deng J, Mulhearn JJ, Nguyen DN, Segerdell C, Anquandah J, Calamari A, Cheng G, Leitl MD, Liang A, Moore E, Panigel J, Urban M, Wang J, Fillgrove K, Tang C, Cook S, Kane S, Salvatore CA, Graham SL, Burgey CS..  (2018)  Identification of second-generation P2X3 antagonists for treatment of pain.,  28  (8): [PMID:29548573] [10.1016/j.bmcl.2018.02.039]

Source

Source(1):

• Scientific Literature