Tauroacidin E

ID: ALA5278444

Chembl Id: CHEMBL5278444

Max Phase: Preclinical

Molecular Formula: C13H16Br2N6O5S

Molecular Weight: 528.18

Names and Identifiers

Canonical SMILES:  N=C1N=C(NCCS(=O)(=O)O)C(O)(/C=C/CNC(=O)c2cc(Br)c(Br)[nH]2)N1

Standard InChI:  InChI=1S/C13H16Br2N6O5S/c14-7-6-8(19-9(7)15)10(22)17-3-1-2-13(23)11(20-12(16)21-13)18-4-5-27(24,25)26/h1-2,6,19,23H,3-5H2,(H,17,22)(H,24,25,26)(H3,16,18,20,21)/b2-1+

Standard InChI Key:  PEQHASAKKASCJJ-OWOJBTEDSA-N

Alternative Forms

1. Parent:

   

   ALA5278444

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Molecule Features

Natural Product: No

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: 528.18

Molecular Weight (Monoisotopic): 525.9270

AlogP: -0.07

#Rotatable Bonds: 7

Polar Surface Area: 179.76

Molecular Species: ACID

HBA: 6

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: -1.13

CX Basic pKa: 7.73

CX LogP: -0.88

CX LogD: -1.04

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.19

Np Likeness Score: 0.59

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