(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-((2R)-5-((1-(6-(4-(((4R)-4-((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-bis(2-(2-amino-3-methylbutanamido)acetoxy)-3-(2-aminoacetoxy)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)methyl)-1H-1,2,3-triazol-1-yl)hexyl)-1H-1,2,3-triazol-4-yl)methylamino)-5-oxopentan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triyl tris(2-(2-amino-3-methylbutanamido)acetate)hexahydrochloride

ID: ALA5195309

Chembl Id: CHEMBL5195309

PubChem CID: 168289249

Max Phase: Preclinical

Molecular Formula: C102H176Cl6N20O20

Molecular Weight: 1996.60

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(CCCCCCn4cc(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/C102H170N20O20.6ClH/c1-53(2)87(103)93(131)111-45-79(125)137-65-31-33-99(15)61(37-65)39-73(139-81(127)47-113-95(133)89(105)55(5)6)85-69-27-25-67(101(69,17)75(41-71(85)99)141-83(129)49-115-97(135)91(107)57(9)10)59(13)23-29-77(123)109-43-63-51-121(119-117-63)35-21-19-20-22-36-122-52-64(118-120-122)44-110-78(124)30-24-60(14)68-26-28-70-86-72(42-76(102(68,70)18)142-84(130)50-116-98(136)92(108)58(11)12)100(16)34-32-66(138-80(126)46-112-94(132)88(104)54(3)4)38-62(100)40-74(86)140-82(128)48-114-96(134)90(106)56(7)8;;;;;;/h51-62,65-76,85-92H,19-50,103-108H2,1-18H3,(H,109,123)(H,110,124)(H,111,131)(H,112,132)(H,113,133)(H,114,134)(H,115,135)(H,116,136);6*1H/t59-,60-,61+,62+,65-,66-,67-,68-,69+,70+,71+,72+,73-,74-,75+,76+,85+,86+,87?,88?,89?,90?,91?,92?,99+,100+,101-,102-;;;;;;/m1....../s1

Standard InChI Key:  SDXFDHAFHIIMBW-DMOZDXODSA-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: 1996.60

Molecular Weight (Monoisotopic): 1995.2900

AlogP: ┄

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HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

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Np Likeness Score: ┄

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