NA

ID: ALA4784350

PubChem CID: 162665764

Max Phase: Preclinical

Molecular Formula: C103H128F4N12O28

Molecular Weight: 2058.21

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccc(COC(=O)O[C@@H](C(=O)O[C@H]2C[C@@]3(O)[C@@H](OC(=O)c4cccc(F)c4)[C@@H]4[C@]5(OC(C)=O)CO[C@@H]5C[C@H](O)[C@@]4(C)C(=O)[C@H](O)C(=C2C)C3(C)C)[C@@H](NC(=O)OC(C)(C)C(F)(F)F)c2ccccc2)cc1

Standard InChI:  InChI=1S/C103H128F4N12O28/c1-15-54(6)80(117-77(124)47-110-88(129)69(41-52(2)3)116-91(132)71-33-24-40-119(71)78(125)48-111-95(136)140-50-67-65-31-21-19-29-63(65)64-30-20-22-32-66(64)67)92(133)112-56(8)87(128)109-46-76(123)114-68(38-39-75(108)122)89(130)115-70(42-53(4)5)90(131)113-62-36-34-58(35-37-62)49-141-97(138)144-83(81(59-25-17-16-18-26-59)118-96(137)147-99(12,13)103(105,106)107)94(135)143-72-45-102(139)86(145-93(134)60-27-23-28-61(104)43-60)84-100(14,85(127)82(126)79(55(72)7)98(102,10)11)73(121)44-74-101(84,51-142-74)146-57(9)120/h16-23,25-32,34-37,43,52-54,56,67-74,80-84,86,121,126,139H,15,24,33,38-42,44-51H2,1-14H3,(H2,108,122)(H,109,128)(H,110,129)(H,111,136)(H,112,133)(H,113,131)(H,114,123)(H,115,130)(H,116,132)(H,117,124)(H,118,137)/t54-,56-,68-,69-,70-,71-,72-,73-,74+,80-,81-,82+,83+,84-,86-,100+,101-,102+/m0/s1

Standard InChI Key:  YSNQCVWUZPILQO-IOFDQJLQSA-N

Molfile:  

 
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114113  2  0
115116  1  0
116118  1  0
118117  2  0
116119  1  6
119120  1  0
120121  1  0
121122  2  0
121123  1  0
124125  1  0
125126  1  0
126127  1  0
127128  1  0
128124  1  0
 80129  1  0
129130  1  0
129131  2  0
130132  1  0
132133  1  0
133135  1  0
134141  1  0
140133  1  0
134135  2  0
135136  1  0
136137  2  0
137138  1  0
138139  2  0
139134  1  0
140141  2  0
141142  1  0
142143  2  0
143144  1  0
144145  2  0
145140  1  0
 51146  1  0
 34147  1  0
 34148  1  0
 34149  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4784350

   ---

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: 2058.21

Molecular Weight (Monoisotopic): 2056.8897

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. Liu ZY,Tang ML,Ning JF,Hao YP,Zhou L,Sun X.  (2020)  Novel octapeptide-DTX prodrugs targeting MMP-7 as effective agents for the treatment of colorectal cancer with lower systemic toxicity.,  193  [PMID:32203786] [10.1016/j.ejmech.2020.112194]

Source

Source(1):

• Scientific Literature