[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-bis[[2-[(2-amino-3-methyl-butanoyl)amino]acetyl]oxy]-10,13-dimethyl-17-[(1R)-1-methyl-4-oxo-4-[[1-[5-[4-[[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris[[2-[(2-amino-3-methyl-butanoyl)amino]acetyl]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]pentyl]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-[(2-amino-3-methyl-butanoyl)amino]acetate hexahydrochloride

ID: ALA5184638

Chembl Id: CHEMBL5184638

PubChem CID: 168281354

Max Phase: Preclinical

Molecular Formula: C101H174Cl6N20O20

Molecular Weight: 1982.57

Names and Identifiers

Canonical SMILES:  CC(C)C(N)C(=O)NCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@@H](OC(=O)CNC(=O)C(N)C(C)C)[C@@H]1[C@@H]2C[C@H](OC(=O)CNC(=O)C(N)C(C)C)[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCc3cn(CCCCCn4cc(CNC(=O)CC[C@@H](C)[C@H]5CC[C@H]6[C@@H]7[C@H](OC(=O)CNC(=O)C(N)C(C)C)C[C@@H]8C[C@H](OC(=O)CNC(=O)C(N)C(C)C)CC[C@]8(C)[C@H]7C[C@H](OC(=O)CNC(=O)C(N)C(C)C)[C@]56C)nn4)nn3)CC[C@@H]12.Cl.Cl.Cl.Cl.Cl.Cl

Standard InChI:  InChI=1S/C101H168N20O20.6ClH/c1-52(2)86(102)92(130)110-44-78(124)136-64-30-32-98(15)60(36-64)38-72(138-80(126)46-112-94(132)88(104)54(5)6)84-68-26-24-66(100(68,17)74(40-70(84)98)140-82(128)48-114-96(134)90(106)56(9)10)58(13)22-28-76(122)108-42-62-50-120(118-116-62)34-20-19-21-35-121-51-63(117-119-121)43-109-77(123)29-23-59(14)67-25-27-69-85-71(41-75(101(67,69)18)141-83(129)49-115-97(135)91(107)57(11)12)99(16)33-31-65(137-79(125)45-111-93(131)87(103)53(3)4)37-61(99)39-73(85)139-81(127)47-113-95(133)89(105)55(7)8;;;;;;/h50-61,64-75,84-91H,19-49,102-107H2,1-18H3,(H,108,122)(H,109,123)(H,110,130)(H,111,131)(H,112,132)(H,113,133)(H,114,134)(H,115,135);6*1H/t58-,59-,60+,61+,64-,65-,66-,67-,68+,69+,70+,71+,72-,73-,74+,75+,84+,85+,86?,87?,88?,89?,90?,91?,98+,99+,100-,101-;;;;;;/m1....../s1

Standard InChI Key:  PJVYMKVKMAHZFC-SWJJAINCSA-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: 1982.57

Molecular Weight (Monoisotopic): 1981.2744

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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