Prethioviridamide

ID: ALA5266425

Chembl Id: CHEMBL5266425

Max Phase: Preclinical

Molecular Formula: C53H87N14O9S7+

Molecular Weight: 1288.84

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@H](NC(=O)[C@H](C)NC(=S)[C@H](C)NC(=S)[C@H](C)NC(=S)[C@H](C)NC(=S)[C@H](CCSC)NC(=S)[C@@H](NC(=O)C(C)=O)C(C)C)CS/C=C\NC(=O)[C@H](C(O)c2cn(C)c[n+]2C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC1=O

Standard InChI:  InChI=1S/C53H86N14O9S7/c1-16-27(6)39-48(76)55-28(7)42(70)60-35(21-25(2)3)45(73)65-40(41(69)37-22-66(13)24-67(37)14)47(75)54-18-20-83-23-36(46(74)64-39)61-43(71)29(8)56-49(77)30(9)57-50(78)31(10)58-51(79)32(11)59-52(80)34(17-19-82-15)62-53(81)38(26(4)5)63-44(72)33(12)68/h18,20,22,24-32,34-36,38-41,69H,16-17,19,21,23H2,1-15H3,(H11-,54,55,56,57,58,59,60,61,62,63,64,65,70,71,72,73,74,75,76,77,78,79,80,81)/p+1/b20-18-/t27-,28-,29-,30-,31-,32-,34-,35-,36+,38-,39-,40-,41?/m0/s1

Standard InChI Key:  RDEQQCJTITVUFM-GUKMUIRDSA-O

Alternative Forms

1. Parent:

   

   ALA5266425

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1288.84

Molecular Weight (Monoisotopic): 1287.4820

AlogP:

#Rotatable Bonds:

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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. Patel BA, D'Amico TL, Blagg BSJ..  (2020)  Natural products and other inhibitors of F₁F_O ATP synthase.,  207  [PMID:32942072] [10.1016/j.ejmech.2020.112779]

Source

Source(1):

• Scientific Literature