ID: ALA4649235

Max Phase: Preclinical

Molecular Formula: C80H118N20O20S

Molecular Weight: 1712.01

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)C(C)C)[C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(N)=O

Standard InChI:  InChI=1S/C80H118N20O20S/c1-10-42(6)65(79(119)98-54(33-46-23-15-12-16-24-46)73(113)93-56(35-60(82)102)70(110)88-43(7)67(86)107)99-69(109)51(28-30-121-9)90-74(114)55(34-47-39-87-49-26-18-17-25-48(47)49)92-68(108)50(27-19-20-29-81)89-72(112)53(32-45-21-13-11-14-22-45)91-71(111)52(31-40(2)3)97-80(120)66(44(8)101)100-77(117)58(37-62(84)104)94-76(116)59(38-63(105)106)95-75(115)57(36-61(83)103)96-78(118)64(85)41(4)5/h11-18,21-26,39-44,50-59,64-66,87,101H,10,19-20,27-38,81,85H2,1-9H3,(H2,82,102)(H2,83,103)(H2,84,104)(H2,86,107)(H,88,110)(H,89,112)(H,90,114)(H,91,111)(H,92,108)(H,93,113)(H,94,116)(H,95,115)(H,96,118)(H,97,120)(H,98,119)(H,99,109)(H,100,117)(H,105,106)/t42-,43-,44+,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,64-,65-,66-/m0/s1

Standard InChI Key:  NAHPFAXSKDPUGZ-VBFPKMDTSA-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: 1712.01

Molecular Weight (Monoisotopic): 1710.8552

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. Saitoh M, Takayama K, Hitachi K, Taguchi A, Taniguchi A, Tsuchida K, Hayashi Y..  (2020)  Discovery of a follistatin-derived myostatin inhibitory peptide.,  30  (3): [PMID:31874826] [10.1016/j.bmcl.2019.126892]

Source

Source(1):

• Scientific Literature