(2R,4R)-N-[(1S)-2-[[(5S)-6-[2-[[2-[2-[[2-[[(1S)-2-[[(1S)-2-amino-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-1-(1-naphthylmethyl)-2-oxo-ethyl]amino]-2-oxo-ethyl]-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]ethylamino]-2-oxo-ethyl]-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]ethylamino]-5-[[(2S)-2-[[(2R,4R)-4-[[(2S,4R)-4-guanidinopyrrolidine-2-carbonyl]amino]pyrrolidine-2-carbonyl]amino]-3-(1-naphthyl)propanoyl]amino]-6-oxo-hexyl]amino]-1-(1-naphthylmethyl)-2-oxo-ethyl]-4-[[(2S,4R)-4-guanidinopyrrolidine-2-carbonyl]amino]pyrrolidine-2-carboxamide

ID: ALA4563371

PubChem CID: 155559357

Max Phase: Preclinical

Molecular Formula: C98H119N33O16

Molecular Weight: 2015.25

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N=C(N)N[C@H]1CN[C@H](C(=O)N[C@H]2CN[C@@H](C(=O)N[C@@H](Cc3cccc4ccccc34)C(=O)NCCCC[C@H](NC(=O)[C@H](Cc3cccc4ccccc34)NC(=O)[C@H]3C[C@@H](NC(=O)[C@@H]4C[C@@H](NC(=N)N)CN4)CN3)C(=O)NCCN(CC(=O)NCCN(CC(=O)N[C@@H](Cc3cccc4ccccc34)C(=O)N[C@@H](Cc3ccc(O)cc3)C(N)=O)C(=O)Cn3cnc4c(=O)[nH]c(N)nc43)C(=O)Cn3cnc4c(=O)[nH]c(N)nc43)C2)C1

Standard InChI:  InChI=1S/C98H119N33O16/c99-82(137)68(34-52-25-27-63(132)28-26-52)121-91(144)74(36-57-19-10-16-54-13-2-5-22-65(54)57)119-77(134)47-129(79(136)49-131-51-114-81-84(131)125-98(105)127-94(81)147)32-30-106-76(133)46-128(78(135)48-130-50-113-80-83(130)124-97(104)126-93(80)146)33-31-108-85(138)67(120-92(145)75(37-58-20-11-17-55-14-3-6-23-66(55)58)123-90(143)72-39-60(43-110-72)116-88(141)70-41-62(45-112-70)118-96(102)103)24-7-8-29-107-86(139)73(35-56-18-9-15-53-12-1-4-21-64(53)56)122-89(142)71-38-59(42-109-71)115-87(140)69-40-61(44-111-69)117-95(100)101/h1-6,9-23,25-28,50-51,59-62,67-75,109-112,132H,7-8,24,29-49H2,(H2,99,137)(H,106,133)(H,107,139)(H,108,138)(H,115,140)(H,116,141)(H,119,134)(H,120,145)(H,121,144)(H,122,142)(H,123,143)(H4,100,101,117)(H4,102,103,118)(H3,104,124,126,146)(H3,105,125,127,147)/t59-,60-,61-,62-,67+,68+,69+,70+,71-,72-,73+,74+,75+/m1/s1

Standard InChI Key:  TXPMEQUMGWOOBD-HTVGUUQLSA-N

Molfile:  

 
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 94 95  1  0
 95 96  2  0
 96 97  1  0
 97 92  2  0
 62 98  1  6
 98 99  1  0
 99100  2  0
101 99  1  6
101102  1  0
102103  1  0
103104  1  0
104105  1  0
105101  1  0
103106  1  6
106107  1  0
107108  2  0
109107  1  1
109110  1  0
110111  1  0
111112  1  0
112113  1  0
113109  1  0
111114  1  6
114115  1  0
115116  2  0
115117  1  0
 64118  1  0
118119  1  0
119120  1  0
120121  1  0
120122  1  0
122123  2  0
122124  1  0
124125  1  0
125129  1  0
128126  1  0
126127  2  0
127125  1  0
128129  2  0
128133  1  0
129130  1  0
130131  2  0
131132  1  0
132133  1  0
131134  1  0
133135  2  0
121136  1  0
136  1  1  0
136137  2  0
 25138  1  0
138139  2  0
139140  1  0
140141  2  0
141143  1  0
142138  1  0
142143  1  0
143144  2  0
144145  1  0
145146  2  0
146147  1  0
147142  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4563371

   ---

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: 2015.25

Molecular Weight (Monoisotopic): 2013.9513

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. Dai Y, Peralta AN, Wynn JE, Sherpa C, Li H, Verma A, Le Grice SFJ, Santos WL..  (2019)  Molecular recognition of a branched peptide with HIV-1 Rev Response Element (RRE) RNA.,  27  (8): [PMID:30879859] [10.1016/j.bmc.2019.03.016]

Source

Source(1):

• Scientific Literature