ID: ALA4176399

Max Phase: Preclinical

Molecular Formula: C86H134N26O26S

Molecular Weight: 1980.24

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@H](NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN(C)C)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](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=S)Nc1ccc(C2=C3C=CC(O)=CC3Oc3cc(O)ccc32)c(C(=O)O)c1)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(=O)O

Standard InChI:  InChI=1S/C86H134N26O26S/c1-41(70(122)103-57(20-15-32-94-84(90)91)74(126)105-55(19-11-14-34-112(7)8)75(127)108-60(40-113)78(130)109-67(44(4)114)79(131)97-38-64(120)96-39-65(121)102-54(17-9-12-30-87)72(124)99-43(3)82(134)135)98-80(132)68(45(5)115)110-77(129)59(28-29-63(89)119)106-73(125)56(18-10-13-31-88)107-81(133)69(46(6)116)111-76(128)58(21-16-33-95-85(92)93)104-71(123)42(2)100-86(139)101-47-22-25-50(53(35-47)83(136)137)66-51-26-23-48(117)36-61(51)138-62-37-49(118)24-27-52(62)66/h22-27,35-37,41-46,54-61,67-69,113-118H,9-21,28-34,38-40,87-88H2,1-8H3,(H2,89,119)(H,96,120)(H,97,131)(H,98,132)(H,99,124)(H,102,121)(H,103,122)(H,104,123)(H,105,126)(H,106,125)(H,107,133)(H,108,127)(H,109,130)(H,110,129)(H,111,128)(H,134,135)(H,136,137)(H4,90,91,94)(H4,92,93,95)(H2,100,101,139)/t41-,42-,43-,44+,45+,46+,54-,55-,56-,57-,58-,59-,60-,61?,67-,68-,69-/m0/s1

Standard InChI Key:  HXZKYDZOYPSAOW-CYORGSIPSA-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: 1980.24

Molecular Weight (Monoisotopic): 1978.9683

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. Teske KA, Hadden MK..  (2017)  Methyllysine binding domains: Structural insight and small molecule probe development.,  136  [PMID:28478342] [10.1016/j.ejmech.2017.04.047]

Source

Source(1):

• Scientific Literature