ID: ALA5198326

Max Phase: Preclinical

Molecular Formula: C99H125N11O27

Molecular Weight: 1901.14

Associated Items:

Representations

Canonical SMILES:  CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](OC(=O)CCCc4cn(CCCNC(=O)[C@H](Cc5ccccc5)NC(=O)[C@H](Cc5ccccc5)NC(=O)CCC(=O)NCCCCCC(=O)N(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)Cc5ccccc5)nn4)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C

Standard InChI:  InChI=1S/C99H125N11O27/c1-60-72(56-99(131)86(135-91(127)66-39-23-13-24-40-66)84-97(8,85(120)82(119)80(60)96(99,6)7)73(112)55-74-98(84,59-132-74)136-61(2)111)133-92(128)83(81(65-37-21-12-22-38-65)106-94(130)137-95(3,4)5)134-79(118)44-29-41-67-58-110(108-107-67)52-30-50-101-87(121)70(53-62-31-15-9-16-32-62)103-88(122)71(54-63-33-17-10-18-34-63)102-76(114)47-46-75(113)100-49-27-14-25-43-77(115)109(57-64-35-19-11-20-36-64)51-28-26-42-68(89(123)124)104-93(129)105-69(90(125)126)45-48-78(116)117/h9-13,15-24,31-40,58,68-74,81-84,86,112,119,131H,14,25-30,41-57,59H2,1-8H3,(H,100,113)(H,101,121)(H,102,114)(H,103,122)(H,106,130)(H,116,117)(H,123,124)(H,125,126)(H2,104,105,129)/t68-,69-,70-,71-,72-,73-,74+,81-,82+,83+,84-,86-,97+,98-,99+/m0/s1

Standard InChI Key:  MGVYRRWOMNJPJY-MKNDYFMFSA-N

Associated Targets(Human)

CWR22R 2180 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

PC-3 62116 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Properties

Molecular Weight: 1901.14Molecular Weight (Monoisotopic): 1899.8746AlogP: #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. Machulkin AE, Uspenskaya AA, Zyk NY, Nimenko EA, Ber AP, Petrov SA, Shafikov RR, Skvortsov DA, Smirnova GB, Borisova YA, Pokrovsky VS, Kolmogorov VS, Vaneev AN, Ivanenkov YA, Khudyakov AD, Kovalev SV, Erofeev AS, Gorelkin PV, Beloglazkina EK, Zyk NV, Khazanova ES, Majouga AG..  (2022)  PSMA-targeted small-molecule docetaxel conjugate: Synthesis and preclinical evaluation.,  227  [PMID:34717125] [10.1016/j.ejmech.2021.113936]

Source