ID: ALA4793572

Max Phase: Preclinical

Molecular Formula: C87H109Cl2N37O18

Molecular Weight: 1959.05

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)Nc1cn(C)c(C(=O)Nc2cn(C)c(C(=O)Nc3cc(C(=O)Nc4cn(C)c(C(=O)NCCC(=O)Nc5cn(C)c(C(=O)Nc6cn(C)c(C(=O)NCC[C@@H](N)C(=O)Nc7cc(C(=O)Nc8cc(C(=O)NC[C@@H](O)CC(=O)Nc9cc(C(=O)Nc%10cn(C)c(C(=O)Nc%11cc(C(=O)Nc%12cc(C(=O)NCCC(=O)NCCCN(C)C)n(C)c%12)n(C)c%11)n%10)n(C)c9)n(C)c8)n(C)c7)n6)n5)n4)n(C)c3)n2)n1.Cl.Cl

Standard InChI:  InChI=1S/C87H107N37O18.2ClH/c1-45(125)94-60-39-121(12)73(102-60)86(141)111-65-44-124(15)72(107-65)85(140)100-51-30-59(118(9)38-51)81(136)108-62-41-119(10)70(104-62)83(138)92-23-19-67(128)101-61-40-122(13)74(103-61)87(142)110-64-43-120(11)69(105-64)82(137)91-21-17-53(88)75(130)96-47-28-56(116(7)34-47)78(133)98-49-27-55(114(5)36-49)77(132)93-32-52(126)31-68(129)95-46-25-58(115(6)33-46)80(135)109-63-42-123(14)71(106-63)84(139)99-50-29-57(117(8)37-50)79(134)97-48-26-54(113(4)35-48)76(131)90-22-18-66(127)89-20-16-24-112(2)3;;/h25-30,33-44,52-53,126H,16-24,31-32,88H2,1-15H3,(H,89,127)(H,90,131)(H,91,137)(H,92,138)(H,93,132)(H,94,125)(H,95,129)(H,96,130)(H,97,134)(H,98,133)(H,99,139)(H,100,140)(H,101,128)(H,108,136)(H,109,135)(H,110,142)(H,111,141);2*1H/t52-,53+;;/m0../s1

Standard InChI Key:  OEALSNYMNYYNMP-QQXZZZDISA-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: 1959.05

Molecular Weight (Monoisotopic): 1957.8595

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. Zhang M,Liang J,Jiang SK,Xu L,Wu YL,Awadasseid A,Zhao XY,Xiong XQ,Sugiyama H,Zhang W.  (2020)  Design, synthesis and anti-cancer activity of pyrrole-imidazole polyamides through target-downregulation of c-kit gene expression.,  207  [PMID:32866755] [10.1016/j.ejmech.2020.112704]

Source

Source(1):

• Scientific Literature