ID: ALA5183674

Max Phase: Preclinical

Molecular Formula: C25H24N6O2S

Molecular Weight: 472.57

Representations

Canonical SMILES:  CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c5c(sc4n3)CCc3c[nH]cc3-5)cc2)no1

Standard InChI:  InChI=1S/C25H24N6O2S/c1-25(2,3)20-10-21(30-33-20)29-23(32)27-16-7-4-14(5-8-16)18-13-31-22-17-12-26-11-15(17)6-9-19(22)34-24(31)28-18/h4-5,7-8,10-13,26H,6,9H2,1-3H3,(H2,27,29,30,32)

Standard InChI Key:  OAMPOKDQUZAAKE-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: 472.57

Molecular Weight (Monoisotopic): 472.1681

AlogP: 6.09

#Rotatable Bonds: 3

Polar Surface Area: 100.25

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.27

CX Basic pKa: 3.85

CX LogP: 5.74

CX LogD: 5.69

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.30

Np Likeness Score: -1.69

References

1. Cilibrasi V, Spanò V, Bortolozzi R, Barreca M, Raimondi MV, Rocca R, Maruca A, Montalbano A, Alcaro S, Ronca R, Viola G, Barraja P..  (2022)  Synthesis of 2H-Imidazo[2',1':2,3] [1,3]thiazolo[4,5-e]isoindol-8-yl-phenylureas with promising therapeutic features for the treatment of acute myeloid leukemia (AML) with FLT3/ITD mutations.,  235  [PMID:35339838] [10.1016/j.ejmech.2022.114292]

Source

Source(1):

• Scientific Literature