(S)-6-amino-N-((S)-36-amino-1-(4-(3-((5-((5-tert-butyloxazol-4-yl)methylene)-3,6-dioxopiperazin-2-ylidene)methyl)benzoyl)phenyl)-3,10,17,24,31-pentaoxo-2,9,16,23,30-pentaazahexatriacontan-32-yl)-2-(6-(6-(5-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamido)hexanamido)hexanamido)hexanamide

ID: ALA1096312

PubChem CID: 46887218

Max Phase: Preclinical

Molecular Formula: C85H130N16O14S

Molecular Weight: 1632.14

Molecule Type: Small molecule

Names and Identifiers

Synonyms: KPU-244-B3 | CHEMBL1096312|KPU-244-B3|BDBM50482142

Canonical SMILES:  CC(C)(C)c1ocnc1/C=c1\[nH]c(=O)/c(=C/c2cccc(C(=O)c3ccc(CNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)cc3)c2)[nH]c1=O

Standard InChI:  InChI=1S/C85H130N16O14S/c1-85(2,3)79-65(95-58-115-79)55-67-83(113)98-66(82(112)99-67)54-60-29-28-30-62(53-60)78(109)61-43-41-59(42-44-61)56-94-75(107)38-14-7-25-49-90-71(103)35-11-4-22-47-88-70(102)34-10-5-23-48-89-73(105)37-13-8-27-52-93-80(110)63(31-18-20-45-86)97-81(111)64(32-19-21-46-87)96-76(108)40-15-9-26-51-91-72(104)36-12-6-24-50-92-74(106)39-17-16-33-69-77-68(57-116-69)100-84(114)101-77/h28-30,41-44,53-55,58,63-64,68-69,77H,4-27,31-40,45-52,56-57,86-87H2,1-3H3,(H,88,102)(H,89,105)(H,90,103)(H,91,104)(H,92,106)(H,93,110)(H,94,107)(H,96,108)(H,97,111)(H,98,113)(H,99,112)(H2,100,101,114)/b66-54-,67-55-/t63-,64-,68-,69-,77-/m0/s1

Standard InChI Key:  LGHFMCWWJFGCCF-BQWANANHSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1096312

   (2S)-2-[6-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]hexanoylamino]-6-amino-N-[(2S)-6-amino-1-[[6-[[6-[[6-[[6-[[4-[3-[(Z)-[(5Z)-5-[(5-tert-butyl-1,3-oxazol-4-yl)methylidene]-3,6-dioxopiperazin-

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1632.14

Molecular Weight (Monoisotopic): 1630.9673

AlogP: ┄

#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. Yamazaki Y, Sumikura M, Hidaka K, Yasui H, Kiso Y, Yakushiji F, Hayashi Y..  (2010)  Anti-microtubule 'plinabulin' chemical probe KPU-244-B3 labeled both alpha- and beta-tubulin.,  18  (9): [PMID:20395148] [10.1016/j.bmc.2010.03.037]

Source

Source(1):

• Scientific Literature