ID: ALA3410232

Max Phase: Preclinical

Molecular Formula: C130H222N42O32

Molecular Weight: 2885.47

Molecule Type: Protein

Representations

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

Standard InChI:  InChI=1S/C130H222N42O32/c1-17-67(11)99(122(200)157-80(34-24-26-50-132)113(191)169-100(68(12)18-2)123(201)159-86(44-47-96(135)178)115(193)171-102(70(14)20-4)125(203)165-90(57-66(9)10)117(195)166-93(62-173)120(198)154-79(33-23-25-49-131)110(188)162-89(56-65(7)8)116(194)153-82(36-28-52-147-128(140)141)109(187)161-88(104(137)182)55-64(5)6)168-105(183)71(15)151-107(185)87(45-48-98(180)181)160-124(202)101(69(13)19-3)170-114(192)84(38-30-54-149-130(144)145)155-121(199)94(63-174)167-118(196)91(58-73-39-41-75(176)42-40-73)163-111(189)83(37-29-53-148-129(142)143)158-126(204)103(72(16)175)172-119(197)92(60-97(136)179)164-112(190)85(43-46-95(134)177)156-108(186)81(35-27-51-146-127(138)139)152-106(184)77(133)59-74-61-150-78-32-22-21-31-76(74)78/h21-22,31-32,39-42,61,64-72,77,79-94,99-103,150,173-176H,17-20,23-30,33-38,43-60,62-63,131-133H2,1-16H3,(H2,134,177)(H2,135,178)(H2,136,179)(H2,137,182)(H,151,185)(H,152,184)(H,153,194)(H,154,198)(H,155,199)(H,156,186)(H,157,200)(H,158,204)(H,159,201)(H,160,202)(H,161,187)(H,162,188)(H,163,189)(H,164,190)(H,165,203)(H,166,195)(H,167,196)(H,168,183)(H,169,191)(H,170,192)(H,171,193)(H,172,197)(H,180,181)(H4,138,139,146)(H4,140,141,147)(H4,142,143,148)(H4,144,145,149)/t67-,68-,69-,70-,71-,72+,77-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,99-,100-,101-,102-,103-/m0/s1

Standard InChI Key:  ACSVDFNDDUIRPE-RHCMGCFZSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 2885.47

Molecular Weight (Monoisotopic): 2883.7035

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, Noguchi Y, Aoki S, Takayama S, Yoshida M, Asari T, Yakushiji F, Nishimatsu S, Ohsawa Y, Itoh F, Negishi Y, Sunada Y, Hayashi Y..  (2015)  Identification of the minimum peptide from mouse myostatin prodomain for human myostatin inhibition.,  58  (3): [PMID:25569186] [10.1021/jm501170d]

2. Asari T, Takayama K, Nakamura A, Shimada T, Taguchi A, Hayashi Y..  (2017)  Structural Basis for the Effective Myostatin Inhibition of the Mouse Myostatin Prodomain-Derived Minimum Peptide.,  8  (1): [PMID:28105285] [10.1021/acsmedchemlett.6b00420]

3. Takayama K, Rentier C, Asari T, Nakamura A, Saga Y, Shimada T, Nirasawa K, Sasaki E, Muguruma K, Taguchi A, Taniguchi A, Negishi Y, Hayashi Y..  (2017)  Development of Potent Myostatin Inhibitory Peptides through Hydrophobic Residue-Directed Structural Modification.,  8  (7): [PMID:28740611] [10.1021/acsmedchemlett.7b00168]

4. Takayama K, Asari T, Saitoh M, Nirasawa K, Sasaki E, Roppongi Y, Nakamura A, Saga Y, Shimada T, Ikeyama H, Taguchi A, Taniguchi A, Negishi Y, Hayashi Y..  (2019)  Chain-Shortened Myostatin Inhibitory Peptides Improve Grip Strength in Mice.,  10  (6): [PMID:31223459] [10.1021/acsmedchemlett.9b00174]

Source

Source(1):

• Scientific Literature