(4S)-5-[[(1S)-2-[[(1S,2S)-1-[[(1S)-5-amino-1-[[(1S,2S)-1-[[(4R,7S,10S,13R)-4-[[(1S)-5-amino-1-[[(1S)-1-[[(1S)-1-[[(1S)-1-carbamoyl-3-methyl-butyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-3-methyl-butyl]carbamoyl]pentyl]carbamoyl]-7,10-bis[(1S)-1-methylpropyl]-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradec-13-yl]carbamoyl]-2-methyl-butyl]carbamoyl]pentyl]carbamoyl]-2-methyl-butyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-4-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-5-guanidino-2-[[2-(2-naphthyloxy)acetyl]amino]pentanoyl]amino]-5-oxo-pentanoyl]amino]-4-oxo-butanoyl]amino]-3-hydroxy-butanoyl]amino]-5-guanidino-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-methyl-pentanoyl]amino]-5-oxo-pentanoic acid

ID: ALA4539798

PubChem CID: 155550148

Max Phase: Preclinical

Molecular Formula: C137H220N40O31S2

Molecular Weight: 2987.65

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](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)COc1ccc2ccccc2c1)[C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H]1CSSC[C@@H](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)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)CC)NC1=O)[C@@H](C)CC)[C@@H](C)CC

Standard InChI:  InChI=1S/C137H220N40O31S2/c1-16-72(10)106(172-120(194)91(42-32-58-154-137(149)150)158-125(199)99(66-178)169-122(196)96(61-78-43-46-82(180)47-44-78)166-116(190)90(41-31-57-153-136(147)148)162-133(207)111(77(15)179)177-124(198)98(64-103(141)182)168-117(191)92(49-51-102(140)181)160-113(187)86(39-29-55-151-134(143)144)156-104(183)67-208-83-48-45-79-33-21-22-34-80(79)62-83)129(203)163-93(50-52-105(184)185)118(192)167-97(63-81-65-155-85-36-24-23-35-84(81)85)123(197)174-107(73(11)17-2)128(202)161-88(38-26-28-54-139)119(193)173-108(74(12)18-3)130(204)171-101-69-210-209-68-100(170-131(205)109(75(13)19-4)176-132(206)110(76(14)20-5)175-127(101)201)126(200)159-87(37-25-27-53-138)115(189)165-95(60-71(8)9)121(195)157-89(40-30-56-152-135(145)146)114(188)164-94(112(142)186)59-70(6)7/h21-24,33-36,43-48,62,65,70-77,86-101,106-111,155,178-180H,16-20,25-32,37-42,49-61,63-64,66-69,138-139H2,1-15H3,(H2,140,181)(H2,141,182)(H2,142,186)(H,156,183)(H,157,195)(H,158,199)(H,159,200)(H,160,187)(H,161,202)(H,162,207)(H,163,203)(H,164,188)(H,165,189)(H,166,190)(H,167,192)(H,168,191)(H,169,196)(H,170,205)(H,171,204)(H,172,194)(H,173,193)(H,174,197)(H,175,201)(H,176,206)(H,177,198)(H,184,185)(H4,143,144,151)(H4,145,146,152)(H4,147,148,153)(H4,149,150,154)/t72-,73-,74-,75-,76-,77+,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,106-,107-,108-,109-,110-,111-/m0/s1

Standard InChI Key:  RPWVVKIBYZCELM-ZKMNAGPKSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4539798

   ---

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: 2987.65

Molecular Weight (Monoisotopic): 2985.6310

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. Rentier C, Takayama K, Saitoh M, Nakamura A, Ikeyama H, Taguchi A, Taniguchi A, Hayashi Y..  (2019)  Design and synthesis of potent myostatin inhibitory cyclic peptides.,  27  (7): [PMID:30777663] [10.1016/j.bmc.2019.02.019]

Source

Source(1):

• Scientific Literature