NA

ID: ALA3263745

Chembl Id: CHEMBL3263745

PubChem CID: 90676924

Max Phase: Preclinical

Molecular Formula: C63H60N16O11S5

Molecular Weight: 1377.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=C(NC(=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)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(N)=O

Standard InChI:  InChI=1S/C63H60N16O11S5/c1-29(51(83)67-30(2)62(88)78-19-7-11-45(78)50(65)82)66-52(84)41-25-92-57(73-41)36-18-17-35-49(68-36)40-24-91-60(72-40)44-28-95-61(76-44)46-12-8-20-79(46)63(89)39(22-33-13-15-34(80)16-14-33)71-54(86)43-27-93-58(74-43)37(21-32-9-5-4-6-10-32)69-53(85)42-26-94-59(75-42)38(23-47(64)81)70-55(87)48-31(3)90-56(35)77-48/h4-6,9-10,13-18,24-26,28,30,37-39,43,45-46,80H,1,7-8,11-12,19-23,27H2,2-3H3,(H2,64,81)(H2,65,82)(H,66,84)(H,67,83)(H,69,85)(H,70,87)(H,71,86)/t30-,37-,38-,39-,43?,45-,46-/m0/s1

Standard InChI Key:  RVUMSEUCOMOYFU-UUYYCYLVSA-N

Alternative Forms

1. Parent:

   

   ALA3263745

   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: 1377.61

Molecular Weight (Monoisotopic): 1376.3231

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