11-oxo-10-(3,7,11-trimethyldodeca-2,6,10-trienyl)-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepine-4,6,8-triyl triacetate

ID: ALA589275

Chembl Id: CHEMBL589275

PubChem CID: 9985827

Max Phase: Preclinical

Molecular Formula: C34H40N2O7

Molecular Weight: 588.70

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)Oc1cc(OC(C)=O)c2c(c1)N(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)c1cccc(OC(C)=O)c1N2

Standard InChI:  InChI=1S/C34H40N2O7/c1-21(2)11-8-12-22(3)13-9-14-23(4)17-18-36-29-19-27(41-24(5)37)20-31(43-26(7)39)33(29)35-32-28(34(36)40)15-10-16-30(32)42-25(6)38/h10-11,13,15-17,19-20,35H,8-9,12,14,18H2,1-7H3/b22-13+,23-17+

Standard InChI Key:  FIPJLISHOAQDLP-FQLUOEGPSA-N

Alternative Forms

1. Parent:

   

   ALA589275

   [1,3-diacetyloxy-6-oxo-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-10-yl] acetate

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: 588.70

Molecular Weight (Monoisotopic): 588.2836

AlogP: 7.59

#Rotatable Bonds: 11

Polar Surface Area: 111.24

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.11

CX Basic pKa: ┄

CX LogP: 7.20

CX LogD: 7.20

Aromatic Rings: 2

Heavy Atoms: 43

QED Weighted: 0.16

Np Likeness Score: 0.81

References

1. Miyanaga S, Sakurai H, Saiki I, Onaka H, Igarashi Y..  (2010)  Anti-invasive and anti-angiogenic activities of naturally occurring dibenzodiazepine BU-4664L and its derivatives.,  20  (3): [PMID:20056543] [10.1016/j.bmcl.2009.12.055]

Source

Source(1):

• Scientific Literature