ID: ALA4646143

Max Phase: Preclinical

Molecular Formula: C78H114N20O19S

Molecular Weight: 1667.96

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](C)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(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O

Standard InChI:  InChI=1S/C78H114N20O19S/c1-9-42(6)65(78(117)97-53(32-45-22-14-11-15-23-45)73(112)93-55(34-59(80)99)67(106)86-39-62(83)102)98-69(108)50(27-29-118-8)89-74(113)54(33-46-38-85-48-25-17-16-24-47(46)48)92-68(107)49(26-18-19-28-79)88-72(111)52(31-44-20-12-10-13-21-44)91-71(110)51(30-40(2)3)90-66(105)43(7)87-70(109)56(35-60(81)100)94-76(115)58(37-63(103)104)95-75(114)57(36-61(82)101)96-77(116)64(84)41(4)5/h10-17,20-25,38,40-43,49-58,64-65,85H,9,18-19,26-37,39,79,84H2,1-8H3,(H2,80,99)(H2,81,100)(H2,82,101)(H2,83,102)(H,86,106)(H,87,109)(H,88,111)(H,89,113)(H,90,105)(H,91,110)(H,92,107)(H,93,112)(H,94,115)(H,95,114)(H,96,116)(H,97,117)(H,98,108)(H,103,104)/t42-,43-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,64-,65-/m0/s1

Standard InChI Key:  KUOOBJGADNFYNT-GGTFGJAXSA-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: 1667.96

Molecular Weight (Monoisotopic): 1666.8290

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