N-([7-N,N-diethylaminocoumarin-4-yl]methyloxycarbonyl)anisomycin

ID: ALA1631692

PubChem CID: 53321107

Max Phase: Preclinical

Molecular Formula: C29H34N2O8

Molecular Weight: 538.60

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(CC)c1ccc2c(COC(=O)N3C[C@@H](O)[C@H](OC(C)=O)[C@@H]3Cc3ccc(OC)cc3)cc(=O)oc2c1

Standard InChI:  InChI=1S/C29H34N2O8/c1-5-30(6-2)21-9-12-23-20(14-27(34)39-26(23)15-21)17-37-29(35)31-16-25(33)28(38-18(3)32)24(31)13-19-7-10-22(36-4)11-8-19/h7-12,14-15,24-25,28,33H,5-6,13,16-17H2,1-4H3/t24-,25+,28+/m0/s1

Standard InChI Key:  VSUXLBGXTZPJIH-BXTSTYNKSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1631692

   [7-(diethylamino)-2-oxochromen-4-yl]methyl (2S,3R,4R)-3-acetyloxy-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate

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

Calculated Properties

Molecular Weight: 538.60

Molecular Weight (Monoisotopic): 538.2315

AlogP: 3.50

#Rotatable Bonds: 9

Polar Surface Area: 118.75

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.73

CX Basic pKa: 4.12

CX LogP: 3.10

CX LogD: 3.10

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.32

Np Likeness Score: 0.03

References

1. Sadovski O, Jaikaran AS, Samanta S, Fabian MR, Dowling RJ, Sonenberg N, Woolley GA..  (2010)  A collection of caged compounds for probing roles of local translation in neurobiology.,  18  (22): [PMID:20427189] [10.1016/j.bmc.2010.04.005]

Source

Source(1):

• Scientific Literature