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

ID: ALA4875384

PubChem CID: 164626514

Max Phase: Preclinical

Molecular Formula: C25H31N3O6

Molecular Weight: 469.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CNc1ccc2c(cc1=O)[C@@H](NC(=O)N1CCOCC1)CCc1cc(OC)c(OC)c(OC)c1-2

Standard InChI:  InChI=1S/C25H31N3O6/c1-26-19-8-6-16-17(14-20(19)29)18(27-25(30)28-9-11-34-12-10-28)7-5-15-13-21(31-2)23(32-3)24(33-4)22(15)16/h6,8,13-14,18H,5,7,9-12H2,1-4H3,(H,26,29)(H,27,30)/t18-/m0/s1

Standard InChI Key:  KKDGGLDTVULSEP-SFHVURJKSA-N

Molfile:  

 
     RDKit          2D

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  3 24  1  0
  2 25  1  0
  1 26  1  0
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 32 33  1  0
 33 34  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4875384

   ---

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: 469.54

Molecular Weight (Monoisotopic): 469.2213

AlogP: 2.81

#Rotatable Bonds: 5

Polar Surface Area: 98.36

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.80

CX LogP: 1.04

CX LogD: 1.04

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.69

Np Likeness Score: -0.06

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