4-(4-(4-(4-acetamido-1-methyl-1H-pyrrole-2-carboxamido)-1-methyl-1H-pyrrole-2-carboxamido)-1-methyl-1H-pyrrole-2-carboxamido)-N-(2-(3-(2-(5-(5-(4-(5-(5-(5-(3-(5-(5-(2-(5-(5-(3-(3-(dimethylamino)propylamino)-3-oxopropylcarbamoyl)-1-methyl-1H-pyrrol-3-ylcarbamoyl)-1-methyl-1H-pyrrol-3-ylcarbamoyl)-1-methyl-1H-imidazol-4-ylcarbamoyl)-1-methyl-1H-pyrrol-3-ylcarbamoyl)-1-methyl-1H-pyrrol-3-ylamino)-3-oxopropylcarbamoyl)-1-methyl-1H-pyrrol-3-ylcarbamoyl)-1-methyl-1H-pyrrol-3-ylcarbamoyl)-1-methyl-1H-pyrrol-3-ylamino)-4-oxobutylcarbamoyl)-1-methyl-1H-pyrrol-3-ylcarbamoyl)-1-methyl-1H-pyrrol-3-ylcarbamoyl)-1-methyl-1H-imidazol-4-ylamino)-3-oxopropylcarbamoyl)-1-methyl-1H-imidazol-4-yl)-1-methyl-1H-imidazole-2-carboxamide hydrochloride

ID: ALA5276924

Chembl Id: CHEMBL5276924

Max Phase: Preclinical

Molecular Formula: C112H131ClN42O21

Molecular Weight: 2400.54

Names and Identifiers

Canonical SMILES:  CC(=O)Nc1cc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4cn(C)c(C(=O)Nc5cn(C)c(C(=O)NCCC(=O)Nc6cn(C)c(C(=O)Nc7cc(C(=O)Nc8cc(C(=O)NCCCC(=O)Nc9cc(C(=O)Nc%10cc(C(=O)Nc%11cc(C(=O)NCCC(=O)Nc%12cc(C(=O)Nc%13cc(C(=O)Nc%14cn(C)c(C(=O)Nc%15cc(C(=O)Nc%16cc(C(=O)NCCC(=O)NCCCN(C)C)n(C)c%16)n(C)c%15)n%14)n(C)c%13)n(C)c%12)n(C)c%11)n(C)c%10)n(C)c9)n(C)c8)n(C)c7)n6)n5)n4)n(C)c3)n(C)c2)n(C)c1.Cl

Standard InChI:  InChI=1S/C112H130N42O21.ClH/c1-60(155)118-61-32-76(142(7)44-61)100(163)124-67-38-80(146(11)50-67)104(167)127-70-41-84(150(15)53-70)108(171)136-87-58-154(19)96(134-87)112(175)137-88-59-151(16)93(132-88)109(172)117-30-25-92(159)130-85-56-152(17)94(131-85)110(173)128-71-42-81(147(12)54-71)105(168)121-64-35-73(139(4)47-64)97(160)114-26-20-22-90(157)119-62-33-77(143(8)45-62)101(164)125-68-39-79(145(10)51-68)103(166)122-66-37-75(141(6)49-66)99(162)116-29-24-91(158)120-63-34-78(144(9)46-63)102(165)126-69-40-83(149(14)52-69)107(170)135-86-57-153(18)95(133-86)111(174)129-72-43-82(148(13)55-72)106(169)123-65-36-74(140(5)48-65)98(161)115-28-23-89(156)113-27-21-31-138(2)3;/h32-59H,20-31H2,1-19H3,(H,113,156)(H,114,160)(H,115,161)(H,116,162)(H,117,172)(H,118,155)(H,119,157)(H,120,158)(H,121,168)(H,122,166)(H,123,169)(H,124,163)(H,125,164)(H,126,165)(H,127,167)(H,128,173)(H,129,174)(H,130,159)(H,135,170)(H,136,171)(H,137,175);1H

Standard InChI Key:  YHDPSOHCVMBLRZ-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 2400.54

Molecular Weight (Monoisotopic): 2399.0396

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. Wang M, Ma X, Zhou K, Mao H, Liu J, Xiong X, Zhao X, Narva S, Tanaka Y, Wu Y, Guo C, Sugiyama H, Zhang W..  (2021)  Discovery of Pyrrole-imidazole Polyamides as PD-L1 Expression Inhibitors and Their Anticancer Activity via Immune and Nonimmune Pathways.,  64  (9.0): [PMID:33949196] [10.1021/acs.jmedchem.1c00120]

Source

Source(1):

• Scientific Literature