ID: ALA5085541

Max Phase: Preclinical

Molecular Formula: C114H173N29O19

Molecular Weight: 2253.82

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](CCC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CO)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/C114H173N29O19/c1-9-64(6)92(141-106(156)89(58-72-61-128-80-39-23-20-36-76(72)80)135-107(157)90(62-144)138-99(149)81(40-24-26-50-115)131-111(161)95(68-30-14-12-15-31-68)142-102(152)83(42-28-52-124-113(120)121)129-98(148)77(117)54-63(4)5)108(158)133-85(48-49-91(118)146)103(153)143-96(69-32-16-13-17-33-69)112(162)132-82(41-25-27-51-116)100(150)139-94(66(8)11-3)110(160)137-88(57-71-60-127-79-38-22-19-35-75(71)79)105(155)130-84(43-29-53-125-114(122)123)101(151)140-93(65(7)10-2)109(159)136-87(55-67-44-46-73(145)47-45-67)104(154)134-86(97(119)147)56-70-59-126-78-37-21-18-34-74(70)78/h18-23,34-39,44-47,59-61,63-66,68-69,77,81-90,92-96,126-128,144-145H,9-17,24-33,40-43,48-58,62,115-117H2,1-8H3,(H2,118,146)(H2,119,147)(H,129,148)(H,130,155)(H,131,161)(H,132,162)(H,133,158)(H,134,154)(H,135,157)(H,136,159)(H,137,160)(H,138,149)(H,139,150)(H,140,151)(H,141,156)(H,142,152)(H,143,153)(H4,120,121,124)(H4,122,123,125)/t64-,65-,66-,77-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,92-,93-,94-,95-,96-/m1/s1

Standard InChI Key:  UMBPBCDWRZZQNW-JLBMDJRRSA-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: 2253.82

Molecular Weight (Monoisotopic): 2252.3463

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