ID: ALA3263738

Max Phase: Preclinical

Molecular Formula: C69H66N18O13S5

Molecular Weight: 1515.74

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C(NC(=O)C(=C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)C(=C)NC(=O)c1csc(-c2ccc3c(n2)-c2csc(n2)-c2csc(n2)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CSC(=N2)[C@H](Cc2ccccc2)NC(=O)c2csc(n2)[C@H](CC(N)=O)NC(=O)c2nc-3oc2C)n1)C(N)=O

Standard InChI:  InChI=1S/C69H66N18O13S5/c1-31(54(71)90)72-55(91)33(3)74-60(96)49-13-9-21-86(49)68(98)34(4)75-56(92)32(2)73-57(93)45-27-102-63(81-45)40-20-19-39-53(76-40)44-26-101-66(80-44)48-30-105-67(84-48)50-14-10-22-87(50)69(99)43(24-37-15-17-38(88)18-16-37)79-59(95)47-29-103-64(82-47)41(23-36-11-7-6-8-12-36)77-58(94)46-28-104-65(83-46)42(25-51(70)89)78-61(97)52-35(5)100-62(39)85-52/h6-8,11-12,15-20,26-28,30,34,41-43,47,49-50,88H,1-3,9-10,13-14,21-25,29H2,4-5H3,(H2,70,89)(H2,71,90)(H,72,91)(H,73,93)(H,74,96)(H,75,92)(H,77,94)(H,78,97)(H,79,95)/t34-,41-,42-,43-,47+,49-,50-/m0/s1

Standard InChI Key:  WWWYMYPACSXBTM-BSCWLUEVSA-N

Molecule Features

Natural Product: Yes

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

Properties

Molecular Weight: 1515.74

Molecular Weight (Monoisotopic): 1514.3660

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