NA

ID: ALA3263740

Chembl Id: CHEMBL3263740

PubChem CID: 90676920

Max Phase: Preclinical

Molecular Formula: C54H48N12O9S5

Molecular Weight: 1169.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1csc(-c2ccc3c(n2)-c2csc(n2)-c2csc(n2)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C2CSC(=N2)[C@H](Cc2ccccc2)NC(=O)c2csc(n2)[C@H](CC(N)=O)NC(=O)c2nc-3oc2C)n1

Standard InChI:  InChI=1S/C54H48N12O9S5/c1-3-74-54(73)39-25-79-48(64-39)31-16-15-30-43(56-31)35-21-76-51(60-35)38-24-80-52(63-38)40-10-7-17-66(40)53(72)34(19-28-11-13-29(67)14-12-28)59-45(70)37-23-77-49(61-37)32(18-27-8-5-4-6-9-27)57-44(69)36-22-78-50(62-36)33(20-41(55)68)58-46(71)42-26(2)75-47(30)65-42/h4-6,8-9,11-16,21-22,24-25,32-34,37,40,67H,3,7,10,17-20,23H2,1-2H3,(H2,55,68)(H,57,69)(H,58,71)(H,59,70)/t32-,33-,34-,37?,40-/m0/s1

Standard InChI Key:  FNKHTOVCYIYIRY-DZRDYXGNSA-N

Alternative Forms

1. Parent:

   

   ALA3263740

   ethyl 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-

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: 1169.39

Molecular Weight (Monoisotopic): 1168.2271

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