ID: ALA5092917

Max Phase: Preclinical

Molecular Formula: C112H173N33O16

Molecular Weight: 2237.83

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](N)CCCNC(=N)N)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/C112H173N33O16/c1-7-63(4)89(143-103(156)88(59-71-62-131-79-40-21-18-36-75(71)79)138-97(150)82(43-27-53-126-110(119)120)132-96(149)80(41-22-24-50-113)135-107(160)92(67-30-12-10-13-31-67)144-95(148)76(115)37-26-52-125-109(117)118)104(157)134-84(45-29-55-128-112(123)124)100(153)145-93(68-32-14-11-15-33-68)108(161)136-81(42-23-25-51-114)98(151)141-91(65(6)9-3)106(159)140-87(58-70-61-130-78-39-20-17-35-74(70)78)102(155)133-83(44-28-54-127-111(121)122)99(152)142-90(64(5)8-2)105(158)139-86(56-66-46-48-72(146)49-47-66)101(154)137-85(94(116)147)57-69-60-129-77-38-19-16-34-73(69)77/h16-21,34-36,38-40,46-49,60-65,67-68,76,80-93,129-131,146H,7-15,22-33,37,41-45,50-59,113-115H2,1-6H3,(H2,116,147)(H,132,149)(H,133,155)(H,134,157)(H,135,160)(H,136,161)(H,137,154)(H,138,150)(H,139,158)(H,140,159)(H,141,151)(H,142,152)(H,143,156)(H,144,148)(H,145,153)(H4,117,118,125)(H4,119,120,126)(H4,121,122,127)(H4,123,124,128)/t63-,64-,65-,76-,80-,81-,82-,83+,84-,85-,86-,87-,88-,89-,90-,91-,92-,93+/m1/s1

Standard InChI Key:  QDYMWLBPNDHXRS-JNBOWGCNSA-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: 2237.83

Molecular Weight (Monoisotopic): 2236.3738

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]

Source

Source(1):

• Scientific Literature