ID: ALA5209456

Max Phase: Preclinical

Molecular Formula: C26H18F5N3O3S

Molecular Weight: 547.51

Representations

Canonical SMILES:  O=C(Cc1cccc(C(F)(F)F)c1)Nc1cc(Oc2cc3sc(NC(=O)C4CC4)nc3cc2F)ccc1F

Standard InChI:  InChI=1S/C26H18F5N3O3S/c27-17-7-6-16(10-19(17)32-23(35)9-13-2-1-3-15(8-13)26(29,30)31)37-21-12-22-20(11-18(21)28)33-25(38-22)34-24(36)14-4-5-14/h1-3,6-8,10-12,14H,4-5,9H2,(H,32,35)(H,33,34,36)

Standard InChI Key:  BQLWMSXWRKLECS-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 547.51

Molecular Weight (Monoisotopic): 547.0989

AlogP: 6.92

#Rotatable Bonds: 7

Polar Surface Area: 80.32

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.91

CX Basic pKa:

CX LogP: 6.55

CX LogD: 6.44

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.25

Np Likeness Score: -2.20

References

1. Shi K, Zhang J, Zhou E, Wang J, Wang Y..  (2022)  Small-Molecule Receptor-Interacting Protein 1 (RIP1) Inhibitors as Therapeutic Agents for Multifaceted Diseases: Current Medicinal Chemistry Insights and Emerging Opportunities.,  65  (22.0): [PMID:36346971] [10.1021/acs.jmedchem.2c01518]

Source

Source(1):

• Scientific Literature