Ac-ARTKQTARKSTGGK(CoA)APRKQL

ID: ALA526343

Chembl Id: CHEMBL526343

Max Phase: Preclinical

Molecular Formula: C116H205N42O45P3S

Molecular Weight: 3033.15

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCNC(=O)CSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O

Standard InChI:  InChI=1S/C116H205N42O45P3S/c1-57(2)48-74(112(190)191)152-101(180)72(32-34-78(120)164)148-96(175)66(24-12-16-37-117)146-99(178)70(29-21-42-133-114(125)126)150-105(184)76-31-23-46-157(76)110(189)60(5)142-95(174)65(27-15-19-40-129-83(169)53-207-47-45-130-80(166)36-44-131-109(188)90(171)116(10,11)54-200-206(197,198)203-205(195,196)199-52-77-89(202-204(192,193)194)88(170)111(201-77)158-56-139-87-91(122)137-55-138-92(87)158)143-82(168)50-135-81(167)49-136-106(185)84(61(6)160)154-104(183)75(51-159)153-100(179)67(25-13-17-38-118)147-98(177)69(28-20-41-132-113(123)124)144-94(173)59(4)141-107(186)85(62(7)161)155-103(182)73(33-35-79(121)165)149-97(176)68(26-14-18-39-119)151-108(187)86(63(8)162)156-102(181)71(30-22-43-134-115(127)128)145-93(172)58(3)140-64(9)163/h55-63,65-77,84-86,88-90,111,159-162,170-171H,12-54,117-119H2,1-11H3,(H2,120,164)(H2,121,165)(H,129,169)(H,130,166)(H,131,188)(H,135,167)(H,136,185)(H,140,163)(H,141,186)(H,142,174)(H,143,168)(H,144,173)(H,145,172)(H,146,178)(H,147,177)(H,148,175)(H,149,176)(H,150,184)(H,151,187)(H,152,180)(H,153,179)(H,154,183)(H,155,182)(H,156,181)(H,190,191)(H,195,196)(H,197,198)(H2,122,137,138)(H4,123,124,132)(H4,125,126,133)(H4,127,128,134)(H2,192,193,194)/t58-,59-,60-,61+,62+,63+,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77+,84-,85-,86-,88+,89+,90-,111+/m0/s1

Standard InChI Key:  HLMCIOPRABZQAU-TYQSAAKESA-N

Alternative Forms

1. Parent:

   

   ALA526343

   ---

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: 3033.15

Molecular Weight (Monoisotopic): 3031.3978

AlogP: ┄

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Molecular Species: ┄

HBA: ┄

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#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

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CX LogD: ┄

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Np Likeness Score: ┄

References

1. Wu J, Xie N, Wu Z, Zhang Y, Zheng YG..  (2009)  Bisubstrate Inhibitors of the MYST HATs Esa1 and Tip60.,  17  (3): [PMID:19114310] [10.1016/j.bmc.2008.12.014]

2. Jones P.  (2012)  Development of second generation epigenetic agents,  3  (2): [10.1039/C1MD00199J]

3. Lu W, Xiong H, Chen Y, Wang C, Zhang H, Xu P, Han J, Xiao S, Ding H, Chen Z, Lu T, Wang J, Zhang Y, Yue L, Liu YC, Zhang C, Yang Y, Jiang H, Chen K, Zhou B, Luo C..  (2018)  Discovery and biological evaluation of thiobarbituric derivatives as potent p300/CBP inhibitors.,  26  (20): [PMID:30297119] [10.1016/j.bmc.2018.07.048]

Source

Source(1):

• Scientific Literature