ID: ALA4161101

Max Phase: Preclinical

Molecular Formula: C85H131N21O28S2

Molecular Weight: 1959.24

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)NC(C)=O)CSSC[C@@H](C(=O)N[C@@H](CC(C)C)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)O)NC1=O

Standard InChI:  InChI=1S/C85H131N21O28S2/c1-9-43(6)67-83(133)98-52(25-28-65(115)116)75(125)102-56(34-46-16-11-10-12-17-46)79(129)103-60(82(132)99-54(71(87)121)32-41(2)3)40-136-135-39-59(104-80(130)58(92-44(7)108)36-62(111)105-84-68(93-45(8)109)70(120)69(119)61(38-107)134-84)81(131)95-50(18-13-14-30-86)74(124)96-51(24-27-64(113)114)72(122)91-37-63(112)94-49(19-15-31-90-85(88)89)73(123)101-57(35-47-20-22-48(110)23-21-47)78(128)100-55(33-42(4)5)77(127)97-53(76(126)106-67)26-29-66(117)118/h10-12,16-17,20-23,41-43,49-61,67-70,84,107,110,119-120H,9,13-15,18-19,24-40,86H2,1-8H3,(H2,87,121)(H,91,122)(H,92,108)(H,93,109)(H,94,112)(H,95,131)(H,96,124)(H,97,127)(H,98,133)(H,99,132)(H,100,128)(H,101,123)(H,102,125)(H,103,129)(H,104,130)(H,105,111)(H,106,126)(H,113,114)(H,115,116)(H,117,118)(H4,88,89,90)/t43-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61+,67-,68+,69+,70+,84+/m0/s1

Standard InChI Key:  QMJDVTASQLLOGH-NCECIDGGSA-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: 1959.24

Molecular Weight (Monoisotopic): 1957.8914

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. Liu C, Chen X, Zhi X, Weng W, Li Q, Li X, Zou Y, Su J, Hu HG..  (2018)  Structure-based development of an osteoprotegerin-like glycopeptide that blocks RANKL/RANK interactions and reduces ovariectomy-induced bone loss in mice.,  145  [PMID:29348072] [10.1016/j.ejmech.2018.01.022]

Source

Source(1):

• Scientific Literature