(1R,5R)-(7''-Diethylamino-2''-oxo-2''H-chromen-3''-yl)carbamic acid 12'-(4-hydroxy-4-methyl-2-oxo-6-oxa-3-aza-bicyclo[3.1.0]hex-1-yl)-12'-oxo-dodecyl ester

ID: ALA503343

PubChem CID: 44585359

Max Phase: Preclinical

Molecular Formula: C31H43N3O8

Molecular Weight: 585.70

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(CC)c1ccc2cc(NC(=O)OCCCCCCCCCCCC(=O)[C@]34O[C@H]3C(C)(O)NC4=O)c(=O)oc2c1

Standard InChI:  InChI=1S/C31H43N3O8/c1-4-34(5-2)22-17-16-21-19-23(26(36)41-24(21)20-22)32-29(38)40-18-14-12-10-8-6-7-9-11-13-15-25(35)31-27(42-31)30(3,39)33-28(31)37/h16-17,19-20,27,39H,4-15,18H2,1-3H3,(H,32,38)(H,33,37)/t27-,30?,31-/m0/s1

Standard InChI Key:  SBRUQEGPMMOBLB-VKLABOROSA-N

Molfile:  

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  6  5  1  0
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M  END

Alternative Forms

1. Parent:

   

   ALA503343

   [12-[(1R,5R)-4-hydroxy-4-methyl-2-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]-12-oxododecyl] N-[7-(diethylamino)-2-oxochromen-3-yl]carbamate

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: 585.70

Molecular Weight (Monoisotopic): 585.3050

AlogP: 4.63

#Rotatable Bonds: 17

Polar Surface Area: 150.71

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.24

CX Basic pKa: 4.17

CX LogP: 4.96

CX LogD: 4.96

Aromatic Rings: 2

Heavy Atoms: 42

QED Weighted: 0.10

Np Likeness Score: 0.09

References

1. Kuramochi K, Yukizawa S, Ikeda S, Sunoki T, Arai S, Matsui R, Morita A, Mizushina Y, Sakaguchi K, Sugawara F, Ikekita M, Kobayashi S..  (2008)  Syntheses and applications of fluorescent and biotinylated epolactaene derivatives: Epolactaene and its derivative induce disulfide formation.,  16  (9): [PMID:18375133] [10.1016/j.bmc.2008.03.029]

Source

Source(1):

• Scientific Literature