[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-bis[(2-aminoacetyl)oxy]-10,13-dimethyl-17-[(1R)-1-methyl-4-oxo-4-[[1-[6-[4-[[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris[(2-aminoacetyl)oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]methyl]triazol-1-yl]hexyl]triazol-4-yl]methylamino]butyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]2-aminoacetate hexahydrochloride

ID: ALA5185395

Chembl Id: CHEMBL5185395

PubChem CID: 168280649

Max Phase: Preclinical

Molecular Formula: C72H122Cl6N14O14

Molecular Weight: 1401.80

Names and Identifiers

Canonical SMILES:  C[C@H](CCC(=O)NCc1cn(CCCCCCn2cc(CNC(=O)CC[C@@H](C)[C@H]3CC[C@H]4[C@@H]5[C@H](OC(=O)CN)C[C@@H]6C[C@H](OC(=O)CN)CC[C@]6(C)[C@H]5C[C@H](OC(=O)CN)[C@]34C)nn2)nn1)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)CN)C[C@@H]4C[C@H](OC(=O)CN)CC[C@]4(C)[C@H]3C[C@H](OC(=O)CN)[C@]12C.Cl.Cl.Cl.Cl.Cl.Cl

Standard InChI:  InChI=1S/C72H116N14O14.6ClH/c1-41(49-13-15-51-67-53(29-57(71(49,51)5)99-65(93)35-77)69(3)21-19-47(95-61(89)31-73)25-43(69)27-55(67)97-63(91)33-75)11-17-59(87)79-37-45-39-85(83-81-45)23-9-7-8-10-24-86-40-46(82-84-86)38-80-60(88)18-12-42(2)50-14-16-52-68-54(30-58(72(50,52)6)100-66(94)36-78)70(4)22-20-48(96-62(90)32-74)26-44(70)28-56(68)98-64(92)34-76;;;;;;/h39-44,47-58,67-68H,7-38,73-78H2,1-6H3,(H,79,87)(H,80,88);6*1H/t41-,42-,43+,44+,47-,48-,49-,50-,51+,52+,53+,54+,55-,56-,57+,58+,67+,68+,69+,70+,71-,72-;;;;;;/m1....../s1

Standard InChI Key:  GRAWTMCLOZZSEK-JPSCQWQKSA-N

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: 1401.80

Molecular Weight (Monoisotopic): 1400.8795

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References

1. Saini V, Mehta D, Gupta S, Kumar S, Rani P, Rana K, Rajput K, Jain D, Pal G, Aggarwal B, Pal S, Gupta SK, Kumar Y, Ramu VS, Bajaj A..  (2022)  Targeting Vancomycin-Resistant Enterococci (VRE) Infections and Van Operon-Mediated Drug Resistance Using Dimeric Cholic Acid-Peptide Conjugates.,  65  (22.0): [PMID:36331380] [10.1021/acs.jmedchem.2c01293]

Source

Source(1):

• Scientific Literature