(4R)-4-acetamido-5-[[(1R)-1-[[(1R)-1-[[(1R)-1-[[(1R)-1-[[4-[6-[4-[4-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]triazol-1-yl]hexanoylamino]phenyl]methyl]-2-[[2-[[(1R)-1-[[(1R)-2-[[(1R)-1-[[(1R)-2-amino-1-methyl-2-oxo-ethyl]carbamoyl]-3-carboxy-propyl]amino]-1-benzyl-2-oxo-ethyl]carbamoyl]-3-carboxy-propyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]carbamoyl]-2-methyl-butyl]carbamoyl]-3-carboxy-propyl]carbamoyl]-3-carboxy-propyl]amino]-5-oxo-pentanoic acid

ID: ALA5209202

PubChem CID: 168297302

Max Phase: Preclinical

Molecular Formula: C81H99ClN20O22

Molecular Weight: 1740.25

Names and Identifiers

Canonical SMILES:  CCC(C)[C@@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(C)=O)C(=O)N[C@H](Cc1ccc(NC(=O)CCCCCn2cc(-c3ccc(-n4nc(-c5ccc(Cl)cc5)c5c(N)ncnc54)cc3)nn2)cc1)C(=O)NCC(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](C)C(N)=O

Standard InChI:  InChI=1S/C81H99ClN20O22/c1-5-43(2)69(97-79(122)57(31-36-67(114)115)93-78(121)56(30-35-66(112)113)92-76(119)53(89-45(4)103)27-32-63(106)107)81(124)96-58(74(117)85-40-62(105)91-54(28-33-64(108)109)77(120)95-59(38-46-12-8-6-9-13-46)80(123)94-55(29-34-65(110)111)75(118)88-44(3)72(84)116)39-47-15-23-51(24-16-47)90-61(104)14-10-7-11-37-101-41-60(98-100-101)48-19-25-52(26-20-48)102-73-68(71(83)86-42-87-73)70(99-102)49-17-21-50(82)22-18-49/h6,8-9,12-13,15-26,41-44,53-59,69H,5,7,10-11,14,27-40H2,1-4H3,(H2,84,116)(H,85,117)(H,88,118)(H,89,103)(H,90,104)(H,91,105)(H,92,119)(H,93,121)(H,94,123)(H,95,120)(H,96,124)(H,97,122)(H,106,107)(H,108,109)(H,110,111)(H,112,113)(H,114,115)(H2,83,86,87)/t43?,44-,53-,54-,55-,56-,57-,58-,59-,69-/m1/s1

Standard InChI Key:  FRYKWVONBHBLSF-CIYMDCJZSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5209202

   ---

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: 1740.25

Molecular Weight (Monoisotopic): 1738.6931

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. Lee S, Kim J, Jo J, Chang JW, Sim J, Yun H..  (2021)  Recent advances in development of hetero-bivalent kinase inhibitors.,  216  [PMID:33730624] [10.1016/j.ejmech.2021.113318]

Source

Source(1):

• Scientific Literature