ID: ALA4848627

Max Phase: Preclinical

Molecular Formula: C106H180N44O24

Molecular Weight: 2454.89

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCCC[C@@H]1NC(=O)[C@H]([C@H](C)O)NC(=O)[C@@H](NC(=O)OCc2ccccc2)CCCCNC(=N)NCCC[C@H](C(=O)N[C@@H](CCCCNC(=O)c2cnco2)C(N)=O)NC1=O

Standard InChI:  InChI=1S/C106H180N44O24/c1-60(151)82-98(171)148-70(90(163)142-71(87(160)138-65(83(110)156)25-8-13-46-126-97(170)79-56-124-59-174-79)36-22-54-134-105(123)133-47-15-10-29-76(96(169)150-82)149-106(172)173-58-63-23-4-3-5-24-63)28-9-14-45-125-84(157)66(30-16-48-127-99(111)112)139-91(164)72(32-18-50-129-101(115)116)144-93(166)74(34-20-52-131-103(119)120)146-95(168)77(41-42-80(109)154)147-94(167)75(35-21-53-132-104(121)122)145-92(165)73(33-19-51-130-102(117)118)143-89(162)69(27-7-12-44-108)141-88(161)68(26-6-11-43-107)140-86(159)67(31-17-49-128-100(113)114)137-81(155)57-135-85(158)78(136-61(2)152)55-62-37-39-64(153)40-38-62/h3-5,23-24,37-40,56,59-60,65-78,82,151,153H,6-22,25-36,41-55,57-58,107-108H2,1-2H3,(H2,109,154)(H2,110,156)(H,125,157)(H,126,170)(H,135,158)(H,136,152)(H,137,155)(H,138,160)(H,139,164)(H,140,159)(H,141,161)(H,142,163)(H,143,162)(H,144,166)(H,145,165)(H,146,168)(H,147,167)(H,148,171)(H,149,172)(H,150,169)(H4,111,112,127)(H4,113,114,128)(H4,115,116,129)(H4,117,118,130)(H4,119,120,131)(H4,121,122,132)(H3,123,133,134)/t60-,65-,66-,67-,68-,69-,70-,71+,72-,73-,74-,75-,76-,77-,78-,82-/m0/s1

Standard InChI Key:  XMWHQHXGOAVFPQ-DYXPKBHBSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 2454.89

Molecular Weight (Monoisotopic): 2453.4217

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. Jiang Y, Liu S, Tian G, Cheung HJH, Li X, Li XD..  (2021)  Concise solid-phase synthesis enables derivatisation of YEATS domain cyclopeptide inhibitors for improved cellular uptake.,  45  [PMID:34364221] [10.1016/j.bmc.2021.116342]

Source

Source(1):

• Scientific Literature