ID: ALA4646154

Max Phase: Preclinical

Molecular Formula: C59H52N14O12S5

Molecular Weight: 1309.49

Molecule Type: Unknown

Representations

Canonical SMILES:  C=C(NC(=O)C(=C)NC(=O)c1csc(-c2ccc3c(n2)-c2csc(n2)-c2csc(n2)[C@@H]2C(C)C[C@H](O)N2C(=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)O

Standard InChI:  InChI=1S/C59H52N14O12S5/c1-25-16-43(76)73-46(25)57-71-41(24-90-57)56-67-37(20-86-56)45-32(14-15-33(63-45)53-68-38(21-87-53)48(78)61-26(2)47(77)62-27(3)59(83)84)52-72-44(28(4)85-52)51(81)65-35(19-42(60)75)55-70-39(22-89-55)49(79)64-34(17-29-8-6-5-7-9-29)54-69-40(23-88-54)50(80)66-36(58(73)82)18-30-10-12-31(74)13-11-30/h5-15,20-22,24-25,34-36,40,43,46,74,76H,2-3,16-19,23H2,1,4H3,(H2,60,75)(H,61,78)(H,62,77)(H,64,79)(H,65,81)(H,66,80)(H,83,84)/t25?,34-,35-,36-,40?,43-,46-/m0/s1

Standard InChI Key:  AABZZWPMCAZHFC-GYCYHCAVSA-N

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1309.49

Molecular Weight (Monoisotopic): 1308.2493

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. Chang PT, Rao K, Longo LO, Lawton ES, Scherer G, Van Arnam EB..  (2020)  Thiopeptide Defense by an Ant's Bacterial Symbiont.,  83  (3): [PMID:31961674] [10.1021/acs.jnatprod.9b00897]

Source

Source(1):

• Scientific Literature