(4S)-5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxy]-4-[[2-[3-[2-[[3-[2-[[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[(2-aminoacetyl)amino]-4-oxo-butanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-carboxy-propanoyl]amino]methoxy]ethoxy]propanoylamino]methoxy]ethoxy]propanoylamino]-6-[3-[2-[[3-[2-[[[2-[[2-[[2-[3-[4-[3-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]triazol-1-yl]propylamino]acetyl]amino]acetyl]amino]acetyl]amino]methoxy]ethoxy]propanoylamino]methoxy]ethoxy]propanoylamino]hexanoyl]amino]-5-oxo-pentanoic acid

ID: ALA5172097

PubChem CID: 168270928

Max Phase: Preclinical

Molecular Formula: C101H152ClN27O31S

Molecular Weight: 2308.01

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)CN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)NCOCCOCCC(=O)NCOCCOCCC(=O)NC(CCCCNC(=O)CCOCCOCNC(=O)CCOCCOCNC(=O)CNC(=O)CNC(=O)CNCCCn1cc(-c2cccc(-n3nc(-c4ccc(Cl)cc4)c4c(N)ncnc43)c2)nn1)C(=O)N[C@@H](CCC(=O)O)C(=O)OC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21

Standard InChI:  InChI=1S/C101H152ClN27O31S/c1-60(2)43-69(119-97(147)70(44-61(3)4)121-99(149)72(47-77(104)130)117-82(135)49-103)96(146)120-71(45-62(5)6)98(148)122-73(48-87(141)142)94(144)115-59-159-42-38-154-33-26-80(133)113-57-157-40-37-155-34-27-81(134)116-67(95(145)118-68(22-23-86(139)140)100(150)160-88(143)17-8-7-16-76-91-75(54-161-76)123-101(151)124-91)15-9-10-29-107-78(131)24-31-152-35-39-156-56-112-79(132)25-32-153-36-41-158-58-114-85(138)52-109-84(137)51-108-83(136)50-106-28-12-30-128-53-74(125-127-128)64-13-11-14-66(46-64)129-93-89(92(105)110-55-111-93)90(126-129)63-18-20-65(102)21-19-63/h11,13-14,18-21,46,53,55,60-62,67-73,75-76,91,106H,7-10,12,15-17,22-45,47-52,54,56-59,103H2,1-6H3,(H2,104,130)(H,107,131)(H,108,136)(H,109,137)(H,112,132)(H,113,133)(H,114,138)(H,115,144)(H,116,134)(H,117,135)(H,118,145)(H,119,147)(H,120,146)(H,121,149)(H,122,148)(H,139,140)(H,141,142)(H2,105,110,111)(H2,123,124,151)/t67?,68-,69-,70-,71-,72-,73-,75-,76-,91-/m0/s1

Standard InChI Key:  WUIGRHSJSVNEQY-HRZXLNMMSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5172097

   ---

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: 2308.01

Molecular Weight (Monoisotopic): 2306.0557

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