ID: ALA4172400

Max Phase: Preclinical

Molecular Formula: C73H112N18O21S2

Molecular Weight: 1641.94

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(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/C73H112N18O21S2/c1-8-40(6)60-72(112)85-48(24-27-58(97)98)65(105)89-52(33-42-15-10-9-11-16-42)69(109)90-55(71(111)86-50(61(75)101)31-38(2)3)37-114-113-36-54(80-41(7)92)70(110)82-46(17-12-13-29-74)64(104)83-47(23-26-57(95)96)62(102)79-35-56(94)81-45(18-14-30-78-73(76)77)63(103)88-53(34-43-19-21-44(93)22-20-43)68(108)87-51(32-39(4)5)67(107)84-49(66(106)91-60)25-28-59(99)100/h9-11,15-16,19-22,38-40,45-55,60,93H,8,12-14,17-18,23-37,74H2,1-7H3,(H2,75,101)(H,79,102)(H,80,92)(H,81,94)(H,82,110)(H,83,104)(H,84,107)(H,85,112)(H,86,111)(H,87,108)(H,88,103)(H,89,105)(H,90,109)(H,91,106)(H,95,96)(H,97,98)(H,99,100)(H4,76,77,78)/t40-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,60-/m0/s1

Standard InChI Key:  WETIXRAAEVCREL-PFKYMDEUSA-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: 1641.94

Molecular Weight (Monoisotopic): 1640.7691

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