Ageleste B

ID: ALA5279573

Chembl Id: CHEMBL5279573

Max Phase: Preclinical

Molecular Formula: C20H22Br2N4O6

Molecular Weight: 574.23

Names and Identifiers

Canonical SMILES:  COC(=O)[C@@H]1[C@@H](CNC(=O)c2cc(Br)c[nH]2)[C@H](CNC(=O)c2cc(Br)c[nH]2)[C@H]1C(=O)OC

Standard InChI:  InChI=1S/C20H22Br2N4O6/c1-31-19(29)15-11(7-25-17(27)13-3-9(21)5-23-13)12(16(15)20(30)32-2)8-26-18(28)14-4-10(22)6-24-14/h3-6,11-12,15-16,23-24H,7-8H2,1-2H3,(H,25,27)(H,26,28)/t11-,12-,15+,16+/m0/s1

Standard InChI Key:  CEAUYVMKMXJWKV-YXAMBPQSSA-N

Alternative Forms

1. Parent:

   

   ALA5279573

   ---

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 574.23

Molecular Weight (Monoisotopic): 571.9906

AlogP: 1.85

#Rotatable Bonds: 8

Polar Surface Area: 142.38

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.91

CX Basic pKa:

CX LogP: 1.04

CX LogD: 1.04

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.36

Np Likeness Score: 0.02

References

1. 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