ID: ALA4277436

Max Phase: Preclinical

Molecular Formula: C25H21FN6O2S

Molecular Weight: 488.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(C(=O)NCCNc2nccc(-c3c(-c4ccc(F)cc4)nc4sccn34)n2)cc1

Standard InChI:  InChI=1S/C25H21FN6O2S/c1-34-19-8-4-17(5-9-19)23(33)27-12-13-29-24-28-11-10-20(30-24)22-21(16-2-6-18(26)7-3-16)31-25-32(22)14-15-35-25/h2-11,14-15H,12-13H2,1H3,(H,27,33)(H,28,29,30)

Standard InChI Key:  QQOKKUKRNXQMQG-UHFFFAOYSA-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: 488.55

Molecular Weight (Monoisotopic): 488.1431

AlogP: 4.51

#Rotatable Bonds: 8

Polar Surface Area: 93.44

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.52

CX LogP: 3.87

CX LogD: 3.87

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.31

Np Likeness Score: -1.83

References

1. Ammar UM, Abdel-Maksoud MS, Oh CH..  (2018)  Recent advances of RAF (rapidly accelerated fibrosarcoma) inhibitors as anti-cancer agents.,  158  [PMID:30216849] [10.1016/j.ejmech.2018.09.005]

2. Sbenati RM, Semreen MH, Semreen AM, Shehata MK, Alsaghir FM, El-Gamal MI..  (2021)  Evaluation of imidazo[2,1-b]thiazole-based anticancer agents in one decade (2011-2020): Current status and future prospects.,  29  [PMID:33316752] [10.1016/j.bmc.2020.115897]

Source

Source(1):

• Scientific Literature