N-((8S,11S,14S)-3-(2-amino-2-oxoethyl)-8,9,11,12,14,15,21-heptamethyl-18-(2-(2-(4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl)acetamido)acetyl)-6-(4-(N-methyl-4-(3-(6-(1-methylpiperidin-4-yl)-1H,3'H-2,5'-bibenzo[d]imidazol-2'-yl)phenoxy)butanamido)butyl)-25-(3-(6-(1-methylpiperidin-4-yl)-1H,3'H-2,5'-bibenzo[d]imidazol-2'-yl)phenoxy)-4,7,10,13,16,22-hexaoxo-3,6,9,12,15,18,21-heptaazapentacosyl)-2,3-dimethylcycloprop-2-enecarboxamide

ID: ALA5275627

Max Phase: Preclinical

Molecular Formula: C107H131N25O13

Molecular Weight: 1975.39

Names and Identifiers

Canonical SMILES:  CC1=C(C)C1C(=O)NCCN(CC(N)=O)C(=O)CN(CCCCN(C)C(=O)CCCOc1cccc(-c2nc3ccc(-c4nc5ccc(C6CCN(C)CC6)cc5[nH]4)cc3[nH]2)c1)C(=O)[C@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)CN(CCN(C)C(=O)CCCOc1cccc(-c2nc3ccc(-c4nc5ccc(C6CCN(C)CC6)cc5[nH]4)cc3[nH]2)c1)C(=O)CNC(=O)Cc1ccc(-c2nnc(C)nn2)cc1

Standard InChI:  InChI=1S/C107H131N25O13/c1-65-66(2)98(65)104(140)109-42-49-130(62-91(108)133)97(139)64-132(44-15-14-43-125(9)93(135)24-18-52-144-81-22-16-20-77(55-81)99-111-85-36-32-79(59-89(85)117-99)101-113-83-34-30-75(57-87(83)115-101)72-38-45-123(7)46-39-72)107(143)69(5)129(13)106(142)68(4)128(12)105(141)67(3)127(11)96(138)63-131(95(137)61-110-92(134)54-71-26-28-74(29-27-71)103-121-119-70(6)120-122-103)51-50-126(10)94(136)25-19-53-145-82-23-17-21-78(56-82)100-112-86-37-33-80(60-90(86)118-100)102-114-84-35-31-76(58-88(84)116-102)73-40-47-124(8)48-41-73/h16-17,20-23,26-37,55-60,67-69,72-73,98H,14-15,18-19,24-25,38-54,61-64H2,1-13H3,(H2,108,133)(H,109,140)(H,110,134)(H,111,117)(H,112,118)(H,113,115)(H,114,116)/t67-,68-,69-/m0/s1

Standard InChI Key:  QHPVKFPUKJAVFK-AZOUZOSFSA-N

Molfile:  

 
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123119  1  0
116124  1  0
125124  2  0
126125  1  0
127126  2  0
117127  1  0
121128  1  0
129128  2  0
130129  1  0
131130  2  0
122131  1  0
132125  1  0
132133  1  0
134133  1  0
135134  1  0
136135  1  0
132137  1  0
137136  1  0
138130  1  0
138139  1  0
140139  1  0
141140  1  0
142141  1  0
138143  1  0
143142  1  0
135144  1  0
141145  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5275627

   ---

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: 1975.39

Molecular Weight (Monoisotopic): 1974.0358

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. Zamani F, Suzuki T..  (2021)  Synthetic RNA Modulators in Drug Discovery.,  64  (11.0): [PMID:34060847] [10.1021/acs.jmedchem.1c00154]

Source

Source(1):

• Scientific Literature