ID: ALA5092782

PubChem CID: 166633386

Max Phase: Preclinical

Molecular Formula: C104H132N16O28

Molecular Weight: 2054.28

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)CCC(=O)O[C@@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](NC(=O)c1ccccc1)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(N)=O

Standard InChI:  InChI=1S/C104H132N16O28/c1-9-55(2)81(97(139)120-49-25-38-72(120)96(138)117-46-22-35-69(117)88(106)130)115-91(133)66(39-41-76(105)124)112-92(134)70-36-23-47-118(70)94(136)67(34-21-45-109-100(107)108)113-93(135)71-37-24-48-119(71)95(137)68(50-62-53-110-64-33-20-19-32-63(62)64)114-90(132)65(40-43-78(126)127)111-77(125)42-44-79(128)146-84(82(59-26-13-10-14-27-59)116-89(131)60-28-15-11-16-29-60)99(141)145-73-52-104(142)87(147-98(140)61-30-17-12-18-31-61)85-102(8,74(123)51-75-103(85,54-143-75)148-58(5)122)86(129)83(144-57(4)121)80(56(73)3)101(104,6)7/h10-20,26-33,53,55,65-75,81-85,87,110,123,142H,9,21-25,34-52,54H2,1-8H3,(H2,105,124)(H2,106,130)(H,111,125)(H,112,134)(H,113,135)(H,114,132)(H,115,133)(H,116,131)(H,126,127)(H4,107,108,109)/t55-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75+,81-,82-,83+,84+,85-,87-,102+,103-,104+/m0/s1

Standard InChI Key:  NWYHNHXZQCFVTC-MVTSGULPSA-N

Molfile:  

 
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129137  1  0
128142  1  6
135109  2  0
 95147  1  0
122101  1  6
125114  1  0
123135  1  0
112129  1  0
139 91  2  0
118133  1  0
126117  2  0
 95135  1  0
112  3  1  6
102131  1  0
136138  1  0
 96111  2  0
127105  1  0
150100  1  0
107 92  1  6
147106  1  0
122144  1  0
116111  1  0
 97 93  1  0
106107  1  0
 91 94  1  0
136 89  1  1
141143  1  0
133109  1  0
114140  2  0
113130  1  1
115100  2  0
146140  1  0
 95137  1  6
140 99  1  0
111 92  1  0
121116  2  0
133106  1  0
106145  1  1
108138  2  0
149113  1  0
128149  1  0
132129  2  0
143 89  1  0
 90104  1  6
110134  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA5092782

   ---

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: 2054.28

Molecular Weight (Monoisotopic): 2052.9397

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. Guo XM, Yadav MB, Khan M, Hao CW, Lin CY, Huang T, Wu J, Fan BM, Bian ZX..  (2021)  Bradykinin-Potentiating Peptide-Paclitaxel Conjugate Directed at Ectopically Expressed Angiotensin-Converting Enzyme in Triple-Negative Breast Cancer.,  64  (23.0): [PMID:34699215] [10.1021/acs.jmedchem.1c00705]

Source

Source(1):

• Scientific Literature