ID: ALA4462272

Max Phase: Preclinical

Molecular Formula: C69H95N21O22S4

Molecular Weight: 1698.91

Molecule Type: Unknown

Representations

Canonical SMILES:  N=C(N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)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](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)N1)C(=O)O

Standard InChI:  InChI=1S/C69H95N21O22S4/c70-38(21-32-9-13-35(92)14-10-32)55(99)89-50-30-115-116-31-51(66(110)82-43(22-33-11-15-36(93)16-12-33)58(102)79-40(7-3-19-76-68(72)73)56(100)81-42(67(111)112)8-4-20-77-69(74)75)90-64(108)49(29-114)87-57(101)41(17-18-53(95)96)80-63(107)48(28-113)88-61(105)46(25-54(97)98)85-62(106)47(27-91)86-60(104)45(24-52(71)94)84-59(103)44(83-65(50)109)23-34-26-78-39-6-2-1-5-37(34)39/h1-2,5-6,9-16,26,38,40-51,78,91-93,113-114H,3-4,7-8,17-25,27-31,70H2,(H2,71,94)(H,79,102)(H,80,107)(H,81,100)(H,82,110)(H,83,109)(H,84,103)(H,85,106)(H,86,104)(H,87,101)(H,88,105)(H,89,99)(H,90,108)(H,95,96)(H,97,98)(H,111,112)(H4,72,73,76)(H4,74,75,77)/t38-,40-,41-,42-,43-,44-,45-,46-,47-,48+,49-,50-,51-/m0/s1

Standard InChI Key:  DYVWVNCGFIBINN-UVWIYOFSSA-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: 1698.91

Molecular Weight (Monoisotopic): 1697.5843

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. Jiang M, Peng L, Yang K, Wang T, Yan X, Jiang T, Xu J, Qi J, Zhou H, Qian N, Zhou Q, Chen B, Xu X, Deng L, Yang C..  (2019)  Development of Small-Molecules Targeting Receptor Activator of Nuclear Factor-κB Ligand (RANKL)-Receptor Activator of Nuclear Factor-κB (RANK) Protein-Protein Interaction by Structure-Based Virtual Screening and Hit Optimization.,  62  (11): [PMID:31082234] [10.1021/acs.jmedchem.8b02027]

Source

Source(1):

• Scientific Literature