4-acetamido-N-(2-(3-(2-(2-((R)-3-amino-4-(5-(5-((S)-4-(5-(5-(3-(3-(dimethylamino)propylamino)-3-oxopropylcarbamoyl)-1-methyl-1H-pyrrol-3-ylcarbamoyl)-1-methyl-1H-pyrrol-3-ylamino)-2-hydroxy-4-oxobutylcarbamoyl)-1-methyl-1H-pyrrol-3-ylcarbamoyl)-1-methyl-1H-pyrrol-3-ylamino)-4-oxobutylcarbamoyl)-1-methyl-1H-imidazol-4-ylcarbamoyl)-1-methyl-1H-imidazol-4-ylamino)-3-oxopropylcarbamoyl)-1-methyl-1H-imidazol-4-yl)-1-methyl-1H-imidazole-2-carboxamide dihydrochloride

ID: ALA4776092

PubChem CID: 162643110

Max Phase: Preclinical

Molecular Formula: C65H87Cl2N27O14

Molecular Weight: 1468.57

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)Nc1cn(C)c(C(=O)Nc2cn(C)c(C(=O)NCCC(=O)Nc3cn(C)c(C(=O)Nc4cn(C)c(C(=O)NCC[C@@H](N)C(=O)Nc5cc(C(=O)Nc6cc(C(=O)NC[C@@H](O)CC(=O)Nc7cc(C(=O)Nc8cc(C(=O)NCCC(=O)NCCCN(C)C)n(C)c8)n(C)c7)n(C)c6)n(C)c5)n4)n3)n2)n1.Cl.Cl

Standard InChI:  InChI=1S/C65H85N27O14.2ClH/c1-35(93)72-46-31-91(10)55(78-46)64(105)82-49-34-90(9)54(81-49)63(104)70-19-15-51(96)77-47-32-92(11)56(79-47)65(106)83-48-33-89(8)53(80-48)62(103)69-17-13-41(66)57(98)74-37-24-45(88(7)28-37)61(102)76-39-23-43(86(5)30-39)59(100)71-26-40(94)25-52(97)73-36-21-44(87(6)27-36)60(101)75-38-22-42(85(4)29-38)58(99)68-18-14-50(95)67-16-12-20-84(2)3;;/h21-24,27-34,40-41,94H,12-20,25-26,66H2,1-11H3,(H,67,95)(H,68,99)(H,69,103)(H,70,104)(H,71,100)(H,72,93)(H,73,97)(H,74,98)(H,75,101)(H,76,102)(H,77,96)(H,82,105)(H,83,106);2*1H/t40-,41+;;/m0../s1

Standard InChI Key:  WVEZNVYKTCHDBJ-XBBUOXHPSA-N

Molfile:  

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M  END

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

Calculated Properties

Molecular Weight: 1468.57

Molecular Weight (Monoisotopic): 1467.6769

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