ID: ALA5078185

Max Phase: Preclinical

Molecular Formula: C118H184N34O17

Molecular Weight: 2350.99

Molecule Type: Unknown

Representations

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(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O

Standard InChI:  InChI=1S/C118H184N34O17/c1-9-67(6)94(150-109(164)93(62-75-65-137-83-41-23-20-38-79(75)83)145-102(157)86(44-28-54-131-115(123)124)139-101(156)84(42-24-26-52-119)142-113(168)97(71-32-14-12-15-33-71)151-105(160)87(45-29-55-132-116(125)126)138-100(155)80(121)58-66(4)5)110(165)141-89(47-31-57-134-118(129)130)106(161)152-98(72-34-16-13-17-35-72)114(169)143-85(43-25-27-53-120)103(158)148-96(69(8)11-3)112(167)147-92(61-74-64-136-82-40-22-19-37-78(74)82)108(163)140-88(46-30-56-133-117(127)128)104(159)149-95(68(7)10-2)111(166)146-91(59-70-48-50-76(153)51-49-70)107(162)144-90(99(122)154)60-73-63-135-81-39-21-18-36-77(73)81/h18-23,36-41,48-51,63-69,71-72,80,84-98,135-137,153H,9-17,24-35,42-47,52-62,119-121H2,1-8H3,(H2,122,154)(H,138,155)(H,139,156)(H,140,163)(H,141,165)(H,142,168)(H,143,169)(H,144,162)(H,145,157)(H,146,166)(H,147,167)(H,148,158)(H,149,159)(H,150,164)(H,151,160)(H,152,161)(H4,123,124,131)(H4,125,126,132)(H4,127,128,133)(H4,129,130,134)/t67-,68-,69-,80-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-/m1/s1

Standard InChI Key:  LJOHXTAFMGLGQQ-QQAORGPTSA-N

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

Properties

Molecular Weight: 2350.99

Molecular Weight (Monoisotopic): 2349.4579

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]

2. Okamoto H, Murano SA, Ikekawa K, Katsuyama M, Konno S, Taguchi A, Takayama K, Taniguchi A, Hayashi Y..  (2023)  Inactivation of myostatin by photooxygenation using functionalized d-peptides.,  14  (2.0): [PMID:36846372] [10.1039/d2md00425a]

Source

Source(1):

• Scientific Literature