ID: ALA4165601

Max Phase: Preclinical

Molecular Formula: C67H96N14O18S2

Molecular Weight: 1449.72

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O

Standard InChI:  InChI=1S/C67H96N14O18S2/c1-7-36(5)54-64(96)73-44(24-26-52(84)85)57(89)76-48(31-38-13-10-9-11-14-38)60(92)79-51(34-101-100-33-50(62(94)72-45(58(90)80-54)25-27-53(86)87)78-56(88)43(68)30-39-16-20-41(82)21-17-39)63(95)77-49(32-40-18-22-42(83)23-19-40)59(91)75-47(29-35(3)4)61(93)81-55(37(6)8-2)65(97)74-46(66(98)99)15-12-28-71-67(69)70/h9-11,13-14,16-23,35-37,43-51,54-55,82-83H,7-8,12,15,24-34,68H2,1-6H3,(H,72,94)(H,73,96)(H,74,97)(H,75,91)(H,76,89)(H,77,95)(H,78,88)(H,79,92)(H,80,90)(H,81,93)(H,84,85)(H,86,87)(H,98,99)(H4,69,70,71)/t36-,37-,43-,44-,45-,46-,47-,48-,49-,50-,51-,54-,55-/m0/s1

Standard InChI Key:  HBJGGMQQUHUSAH-XUTCCZFNSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1449.72

Molecular Weight (Monoisotopic): 1448.6468

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