rac-dibromophakellstatin

ID: ALA232462

Chembl Id: CHEMBL232462

PubChem CID: 21973127

Max Phase: Preclinical

Molecular Formula: C11H10Br2N4O2

Molecular Weight: 390.04

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Rac-Dibromophakellstatin | rac-dibromophakellstatin|CHEMBL232462|7,8-Dibromo-2,4,6,12-tetrazatetracyclo[10.3.0.01,5.06,10]pentadeca-7,9-diene-3,11-dione

Canonical SMILES:  O=C1NC2n3c(cc(Br)c3Br)C(=O)N3CCCC23N1

Standard InChI:  InChI=1S/C11H10Br2N4O2/c12-5-4-6-8(18)16-3-1-2-11(16)9(14-10(19)15-11)17(6)7(5)13/h4,9H,1-3H2,(H2,14,15,19)

Standard InChI Key:  QRIRJBWPCUYVPR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA232462

   Rac-dibromophakellstatin

Molecule Features

Natural Product: Yes

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: 390.04

Molecular Weight (Monoisotopic): 387.9170

AlogP: 1.77

#Rotatable Bonds: 0

Polar Surface Area: 66.37

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.42

CX Basic pKa:

CX LogP: 1.36

CX LogD: 1.36

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.71

Np Likeness Score: 1.61

References

1. Zöllinger M, Kelter G, Fiebig HH, Lindel T..  (2007)  Antitumor activity of the marine natural product dibromophakellstatin in vitro.,  17  (2): [PMID:17095216] [10.1016/j.bmcl.2006.10.046]

2. Mahamed S, Motal R, Govender T, Dlamini N, Khuboni K, Hadeb Z, Shaik BB, Moodley K, Balaso Mohite S, Karpoormath R..  (2023)  A concise review on marine bromopyrrole alkaloids as anticancer agents.,  80  [PMID:36496202] [10.1016/j.bmcl.2022.129102]

Source

Source(1):

• Scientific Literature