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

ID: ALA4864484

PubChem CID: 164621701

Max Phase: Preclinical

Molecular Formula: C27H37N3O5

Molecular Weight: 483.61

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C27H37N3O5/c1-15(2)30(16(3)4)27(32)29-20-11-9-17-13-23(33-6)25(34-7)26(35-8)24(17)18-10-12-21(28-5)22(31)14-19(18)20/h10,12-16,20H,9,11H2,1-8H3,(H,28,31)(H,29,32)/t20-/m0/s1

Standard InChI Key:  SGRRISGRTRJVNE-FQEVSTJZSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4864484

   ---

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: 483.61

Molecular Weight (Monoisotopic): 483.2733

AlogP: 4.60

#Rotatable Bonds: 7

Polar Surface Area: 89.13

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.80

CX LogP: 2.81

CX LogD: 2.81

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.60

Np Likeness Score: 0.27

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