ID: ALA4790012

Max Phase: Preclinical

Molecular Formula: C102H123Cl2N45O21

Molecular Weight: 2313.38

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](NC(=O)c7nc(NC(=O)c8nc(NC(=O)c9nccn9C)cn8C)cn7C)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/C102H121N45O21.2ClH/c1-52(148)109-67-44-142(13)84(118-67)100(166)130-73-50-145(16)82(123-73)98(164)115-58-35-66(139(10)43-58)93(159)126-69-46-140(11)80(120-69)95(161)107-26-22-76(151)117-68-45-143(14)85(119-68)101(167)129-71-48-141(12)79(121-71)94(160)106-24-20-60(116-99(165)83-124-74(51-146(83)17)131-102(168)86-125-72(49-147(86)18)128-96(162)78-104-27-29-133(78)4)87(153)111-54-33-63(137(8)39-54)90(156)113-56-32-62(135(6)41-56)89(155)108-37-59(149)36-77(152)110-53-30-65(136(7)38-53)92(158)127-70-47-144(15)81(122-70)97(163)114-57-34-64(138(9)42-57)91(157)112-55-31-61(134(5)40-55)88(154)105-25-21-75(150)103-23-19-28-132(2)3;;/h27,29-35,38-51,59-60,149H,19-26,28,36-37H2,1-18H3,(H,103,150)(H,105,154)(H,106,160)(H,107,161)(H,108,155)(H,109,148)(H,110,152)(H,111,153)(H,112,157)(H,113,156)(H,114,163)(H,115,164)(H,116,165)(H,117,151)(H,126,159)(H,127,158)(H,128,162)(H,129,167)(H,130,166)(H,131,168);2*1H/t59-,60+;;/m0../s1

Standard InChI Key:  MXLLREZKWZHLNR-LCPXBCQPSA-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: 2313.38

Molecular Weight (Monoisotopic): 2311.9784

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