NA

ID: ALA3263741

Chembl Id: CHEMBL3263741

PubChem CID: 90676921

Max Phase: Preclinical

Molecular Formula: C52H42N12O9S5

Molecular Weight: 1139.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1oc2nc1C(=O)N[C@@H](CC(N)=O)c1nc(cs1)C(=O)N[C@@H](Cc1ccccc1)c1nc(cs1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1c1nc(cs1)-c1nc(cs1)-c1nc(-c3nc(C(=O)O)cs3)ccc1-2

Standard InChI:  InChI=1S/C52H42N12O9S5/c1-24-40-44(69)56-31(18-39(53)66)48-60-34(20-76-48)42(67)55-30(16-25-6-3-2-4-7-25)47-59-35(21-75-47)43(68)57-32(17-26-9-11-27(65)12-10-26)51(70)64-15-5-8-38(64)50-61-36(22-78-50)49-58-33(19-74-49)41-28(45(63-40)73-24)13-14-29(54-41)46-62-37(23-77-46)52(71)72/h2-4,6-7,9-14,19-23,30-32,38,65H,5,8,15-18H2,1H3,(H2,53,66)(H,55,67)(H,56,69)(H,57,68)(H,71,72)/t30-,31-,32-,38-/m0/s1

Standard InChI Key:  NIOUCSROZDFCBA-ZJBFZVIPSA-N

Alternative Forms

1. Parent:

   

   ALA3263741

   2-[(6S,12S,19S,26S)-26-(2-amino-2-oxoethyl)-19-benzyl-12-[(4-hydroxyphenyl)methyl]-30-methyl-11,14,21,28-tetraoxo-31-oxa-4,17,24,41-tetrathia-10,13,20,27,37,42,43,44,45,46-decazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),

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: 1139.32

Molecular Weight (Monoisotopic): 1138.1801

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Just-Baringo X, Bruno P, Pitart C, Vila J, Albericio F, Álvarez M..  (2014)  Dissecting the structure of thiopeptides: assessment of thiazoline and tail moieties of baringolin and antibacterial activity optimization.,  57  (10): [PMID:24738558] [10.1021/jm500062g]

Source

Source(1):

• Scientific Literature