Ageleste A

ID: ALA5284043

Chembl Id: CHEMBL5284043

Max Phase: Preclinical

Molecular Formula: C19H20Br2N4O6

Molecular Weight: 560.20

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)O

Standard InChI:  InChI=1S/C19H20Br2N4O6/c1-31-19(30)15-11(7-25-17(27)13-3-9(21)5-23-13)10(14(15)18(28)29)6-24-16(26)12-2-8(20)4-22-12/h2-5,10-11,14-15,22-23H,6-7H2,1H3,(H,24,26)(H,25,27)(H,28,29)/t10-,11-,14+,15+/m0/s1

Standard InChI Key:  RBYBYXUJKKDQCZ-UOVKNHIHSA-N

Alternative Forms

1. Parent:

   

   ALA5284043

   ---

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: 560.20

Molecular Weight (Monoisotopic): 557.9750

AlogP: 1.76

#Rotatable Bonds: 8

Polar Surface Area: 153.38

Molecular Species: ACID

HBA: 5

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.38

CX Basic pKa:

CX LogP: 0.90

CX LogD: -2.51

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.31

Np Likeness Score: 0.10

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