ID: ALA3410227

Max Phase: Preclinical

Molecular Formula: C133H227N43O33

Molecular Weight: 2956.55

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](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)N)[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/C133H227N43O33/c1-18-68(11)101(125(205)160-81(35-25-27-51-135)115(195)173-102(69(12)19-2)126(206)162-87(45-48-98(138)182)117(197)175-104(71(14)21-4)128(208)169-91(58-67(9)10)119(199)170-95(63-177)123(203)157-80(34-24-26-50-134)112(192)166-90(57-66(7)8)118(198)155-83(37-29-53-150-131(143)144)111(191)164-89(106(140)186)56-65(5)6)172-108(188)73(16)154-109(189)88(46-49-100(184)185)163-127(207)103(70(13)20-3)174-116(196)85(39-31-55-152-133(147)148)158-124(204)96(64-178)171-120(200)92(59-75-40-42-77(180)43-41-75)167-113(193)84(38-30-54-151-132(145)146)161-129(209)105(74(17)179)176-122(202)94(61-99(139)183)168-114(194)86(44-47-97(137)181)159-110(190)82(36-28-52-149-130(141)142)156-121(201)93(165-107(187)72(15)136)60-76-62-153-79-33-23-22-32-78(76)79/h22-23,32-33,40-43,62,65-74,80-96,101-105,153,177-180H,18-21,24-31,34-39,44-61,63-64,134-136H2,1-17H3,(H2,137,181)(H2,138,182)(H2,139,183)(H2,140,186)(H,154,189)(H,155,198)(H,156,201)(H,157,203)(H,158,204)(H,159,190)(H,160,205)(H,161,209)(H,162,206)(H,163,207)(H,164,191)(H,165,187)(H,166,192)(H,167,193)(H,168,194)(H,169,208)(H,170,199)(H,171,200)(H,172,188)(H,173,195)(H,174,196)(H,175,197)(H,176,202)(H,184,185)(H4,141,142,149)(H4,143,144,150)(H4,145,146,151)(H4,147,148,152)/t68-,69-,70-,71-,72-,73-,74+,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,101-,102-,103-,104-,105-/m0/s1

Standard InChI Key:  HXWLNPUQPASIHW-OOXKGWPCSA-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: 2956.55

Molecular Weight (Monoisotopic): 2954.7406

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]

Source

Source(1):

• Scientific Literature