ID: ALA2207135

Max Phase: Preclinical

Molecular Formula: C45H68N12O14S2

Molecular Weight: 1065.24

Molecule Type: Protein

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)NCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O

Standard InChI:  InChI=1S/C45H68N12O14S2/c1-5-23(4)37-44(70)51-27(12-13-33(47)59)40(66)53-30(17-34(48)60)41(67)55-31(21-73-72-20-26(46)38(64)52-29(42(68)56-37)16-24-8-10-25(58)11-9-24)45(71)57-14-6-7-32(57)43(69)54-28(15-22(2)3)39(65)50-18-35(61)49-19-36(62)63/h8-11,22-23,26-32,37,58H,5-7,12-21,46H2,1-4H3,(H2,47,59)(H2,48,60)(H,49,61)(H,50,65)(H,51,70)(H,52,64)(H,53,66)(H,54,69)(H,55,67)(H,56,68)(H,62,63)/t23-,26-,27-,28-,29-,30-,31-,32-,37-/m0/s1

Standard InChI Key:  WYDNURHNYIPCCU-GIISNQDKSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1065.24

Molecular Weight (Monoisotopic): 1064.4419

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. Morris KM, Cao F, Onagi H, Altamore TM, Gamble AB, Easton CJ..  (2012)  Prohormone-substrate peptide sequence recognition by peptidylglycine α-amidating monooxygenase and its reflection in increased glycolate inhibitor potency.,  22  (23): [PMID:23084901] [10.1016/j.bmcl.2012.10.004]

Source

Source(1):

• Scientific Literature