4,6,8-trihydroxy-10-(3,7,11-trimethyldodecyl)-5H-dibenzo[b,e][1,4]diazepin-11(10H)-one

ID: ALA599531

Chembl Id: CHEMBL599531

PubChem CID: 9982089

Max Phase: Preclinical

Molecular Formula: C28H40N2O4

Molecular Weight: 468.64

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)CCCC(C)CCCC(C)CCN1C(=O)c2cccc(O)c2Nc2c(O)cc(O)cc21

Standard InChI:  InChI=1S/C28H40N2O4/c1-18(2)8-5-9-19(3)10-6-11-20(4)14-15-30-23-16-21(31)17-25(33)27(23)29-26-22(28(30)34)12-7-13-24(26)32/h7,12-13,16-20,29,31-33H,5-6,8-11,14-15H2,1-4H3

Standard InChI Key:  DSCWMFCRNDMRKN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA599531

   1,3,10-trihydroxy-5-(3,7,11-trimethyldodecyl)-11H-benzo[b][1,4]benzodiazepin-6-one

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: 468.64

Molecular Weight (Monoisotopic): 468.2988

AlogP: 7.17

#Rotatable Bonds: 11

Polar Surface Area: 93.03

Molecular Species: NEUTRAL

HBA: 5

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.88

CX Basic pKa: 0.76

CX LogP: 8.53

CX LogD: 8.51

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.21

Np Likeness Score: 0.64

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