ID: ALA5285149

Max Phase: Preclinical

Molecular Formula: C118H187N31O17

Molecular Weight: 2311.99

Representations

Canonical SMILES:  CC[C@@H](C)[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCc1ccccc1)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](Cc1ccc2ccccc2c1)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](CCc1ccccc1)C(N)=O

Standard InChI:  InChI=1S/C118H187N31O17/c1-9-71(6)94(111(163)142-91(59-54-75-36-18-13-19-37-75)103(155)138-89(48-32-64-133-117(127)128)105(157)146-96(73(8)11-3)112(164)144-92(68-76-51-56-82(150)57-52-76)108(160)135-84(99(122)151)58-53-74-34-16-12-17-35-74)145-104(156)86(45-27-29-61-120)141-114(166)98(80-41-22-15-23-42-80)149-107(159)90(49-33-65-134-118(129)130)139-110(162)95(72(7)10-2)147-109(161)93(69-77-50-55-78-38-24-25-43-81(78)67-77)143-102(154)87(46-30-62-131-115(123)124)137-101(153)85(44-26-28-60-119)140-113(165)97(79-39-20-14-21-40-79)148-106(158)88(47-31-63-132-116(125)126)136-100(152)83(121)66-70(4)5/h12-13,16-19,24-25,34-38,43,50-52,55-57,67,70-73,79-80,83-98,150H,9-11,14-15,20-23,26-33,39-42,44-49,53-54,58-66,68-69,119-121H2,1-8H3,(H2,122,151)(H,135,160)(H,136,152)(H,137,153)(H,138,155)(H,139,162)(H,140,165)(H,141,166)(H,142,163)(H,143,154)(H,144,164)(H,145,156)(H,146,157)(H,147,161)(H,148,158)(H,149,159)(H4,123,124,131)(H4,125,126,132)(H4,127,128,133)(H4,129,130,134)/t71-,72-,73-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-/m1/s1

Standard InChI Key:  COPKBXHZLWZQBY-IEQJOXPMSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 2311.99

Molecular Weight (Monoisotopic): 2310.4721

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. 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