1-[4-(trifluoromethyl)phenyl]-3-[(7S)-1,2,3-trimethoxy-10-(methylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]urea

ID: ALA4872420

PubChem CID: 164622521

Max Phase: Preclinical

Molecular Formula: C28H28F3N3O5

Molecular Weight: 543.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CNc1ccc2c(cc1=O)[C@@H](NC(=O)Nc1ccc(C(F)(F)F)cc1)CCc1cc(OC)c(OC)c(OC)c1-2

Standard InChI:  InChI=1S/C28H28F3N3O5/c1-32-21-12-10-18-19(14-22(21)35)20(34-27(36)33-17-8-6-16(7-9-17)28(29,30)31)11-5-15-13-23(37-2)25(38-3)26(39-4)24(15)18/h6-10,12-14,20H,5,11H2,1-4H3,(H,32,35)(H2,33,34,36)/t20-/m0/s1

Standard InChI Key:  PLPPLUVHHASPME-FQEVSTJZSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4872420

   ---

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

Calculated Properties

Molecular Weight: 543.54

Molecular Weight (Monoisotopic): 543.1981

AlogP: 5.61

#Rotatable Bonds: 6

Polar Surface Area: 97.92

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.49

CX Basic pKa: 3.80

CX LogP: 3.93

CX LogD: 3.93

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.37

Np Likeness Score: -0.22

References

1. Krzywik J, Maj E, Nasulewicz-Goldeman A, Mozga W, Wietrzyk J, Huczyński A..  (2021)  Synthesis and antiproliferative screening of novel doubly modified colchicines containing urea, thiourea and guanidine moieties.,  47  [PMID:34116158] [10.1016/j.bmcl.2021.128197]

Source

Source(1):

• Scientific Literature