ID: ALA4126235

Max Phase: Preclinical

Molecular Formula: C97H179N36O28+

Molecular Weight: 2297.72

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCC[N+](C)(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)N)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)O

Standard InChI:  InChI=1S/C97H178N36O28/c1-49(2)45-66(87(153)117-53(6)94(160)161)127-84(150)64(33-35-69(102)138)123-79(145)58(26-14-18-38-99)121-82(148)62(30-22-41-111-96(106)107)125-89(155)68-32-24-43-132(68)93(159)52(5)116-78(144)57(25-13-17-37-98)118-72(141)47-113-71(140)46-114-90(156)73(54(7)135)129-88(154)67(48-134)128-83(149)59(27-15-19-39-100)122-81(147)61(29-21-40-110-95(104)105)120-77(143)51(4)115-91(157)74(55(8)136)130-86(152)65(34-36-70(103)139)124-80(146)60(28-16-20-44-133(10,11)12)126-92(158)75(56(9)137)131-85(151)63(119-76(142)50(3)101)31-23-42-112-97(108)109/h49-68,73-75,134-137H,13-48,98-101H2,1-12H3,(H35-,102,103,104,105,106,107,108,109,110,111,112,113,114,115,116,117,118,119,120,121,122,123,124,125,126,127,128,129,130,131,138,139,140,141,142,143,144,145,146,147,148,149,150,151,152,153,154,155,156,157,158,160,161)/p+1/t50-,51-,52-,53-,54+,55+,56+,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,73-,74-,75-/m0/s1

Standard InChI Key:  JYHAVUUEXHSCQE-PQGNQBTRSA-O

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: 2297.72

Molecular Weight (Monoisotopic): 2296.3684

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. Bhushan B, Erdmann A, Zhang Y, Belle R, Johannson C, Oppermann U, Hopkinson RJ, Schofield CJ, Kawamura A..  (2018)  Investigations on small molecule inhibitors targeting the histone H3K4 tri-methyllysine binding PHD-finger of JmjC histone demethylases.,  26  (11): [PMID:29764755] [10.1016/j.bmc.2018.03.030]

Source

Source(1):

• Scientific Literature