ID: ALA4649171

Max Phase: Preclinical

Molecular Formula: C76H109N19O20S

Molecular Weight: 1640.89

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](C)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)NCC(N)=O

Standard InChI:  InChI=1S/C76H109N19O20S/c1-10-39(6)62(75(114)93-50(29-43-21-15-12-16-22-43)69(108)88-52(31-56(77)97)65(104)83-36-59(80)100)94-66(105)47(25-26-116-9)85-70(109)51(30-44-35-82-46-24-18-17-23-45(44)46)86-64(103)40(7)84-67(106)49(28-42-19-13-11-14-20-42)87-68(107)48(27-37(2)3)92-76(115)63(41(8)96)95-73(112)54(33-58(79)99)89-72(111)55(34-60(101)102)90-71(110)53(32-57(78)98)91-74(113)61(81)38(4)5/h11-24,35,37-41,47-55,61-63,82,96H,10,25-34,36,81H2,1-9H3,(H2,77,97)(H2,78,98)(H2,79,99)(H2,80,100)(H,83,104)(H,84,106)(H,85,109)(H,86,103)(H,87,107)(H,88,108)(H,89,111)(H,90,110)(H,91,113)(H,92,115)(H,93,114)(H,94,105)(H,95,112)(H,101,102)/t39-,40-,41+,47-,48-,49-,50-,51-,52-,53-,54-,55-,61-,62-,63-/m0/s1

Standard InChI Key:  UUUANTRUUCJUFG-MSWKEGJBSA-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: 1640.89

Molecular Weight (Monoisotopic): 1639.7817

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