ID: ALA5087696

PubChem CID: 166634278

Max Phase: Preclinical

Molecular Formula: C107H174N32O16

Molecular Weight: 2164.78

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@@H](C)[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](NC(=O)[C@@H](CCCCN)NC(=O)[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](N)CC(C)C)C1CCCCC1)[C@H](C)CC)C1CCCCC1)[C@H](C)CC)C(=O)N[C@H](Cc1ccc(O)cc1)C(N)=O

Standard InChI:  InChI=1S/C107H174N32O16/c1-9-61(6)84(137-98(150)83(57-68-59-125-74-37-21-19-35-71(68)74)133-92(144)77(40-26-50-120-104(112)113)127-91(143)75(38-22-24-48-108)130-102(154)87(65-30-14-12-15-31-65)138-95(147)78(41-27-51-121-105(114)115)126-90(142)72(110)54-60(4)5)99(151)129-80(43-29-53-123-107(118)119)96(148)139-88(66-32-16-13-17-33-66)103(155)131-76(39-23-25-49-109)93(145)136-86(63(8)11-3)101(153)134-82(56-67-58-124-73-36-20-18-34-70(67)73)97(149)128-79(42-28-52-122-106(116)117)94(146)135-85(62(7)10-2)100(152)132-81(89(111)141)55-64-44-46-69(140)47-45-64/h18-21,34-37,44-47,58-63,65-66,72,75-88,124-125,140H,9-17,22-33,38-43,48-57,108-110H2,1-8H3,(H2,111,141)(H,126,142)(H,127,143)(H,128,149)(H,129,151)(H,130,154)(H,131,155)(H,132,152)(H,133,144)(H,134,153)(H,135,146)(H,136,145)(H,137,150)(H,138,147)(H,139,148)(H4,112,113,120)(H4,114,115,121)(H4,116,117,122)(H4,118,119,123)/t61-,62-,63-,72-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-/m1/s1

Standard InChI Key:  GMSNZYKEDOVVON-DVXWNLRTSA-N

Molfile:  

 
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135136  1  0
136137  1  0
137138  1  0
138139  1  0
138140  2  0
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  2142  1  6
142143  1  0
143144  1  0
143145  1  0
146132  1  0
147146  1  0
148147  1  0
149148  1  0
150149  1  0
132150  1  0
151 92  1  0
152151  1  0
153152  1  0
154153  1  0
155154  1  0
 92155  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5087696

   ---

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: 2164.78

Molecular Weight (Monoisotopic): 2163.3786

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. Takayama K, Hitachi K, Okamoto H, Saitoh M, Odagiri M, Ohfusa R, Shimada T, Taguchi A, Taniguchi A, Tsuchida K, Hayashi Y..  (2022)  Development of Myostatin Inhibitory d-Peptides to Enhance the Potency, Increasing Skeletal Muscle Mass in Mice.,  13  (3.0): [PMID:35300091] [10.1021/acsmedchemlett.1c00705]

Source

Source(1):

• Scientific Literature