ID: ALA5085888

Max Phase: Preclinical

Molecular Formula: C54H77ClN6O10

Molecular Weight: 1005.69

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)[C@@H]1NC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)C(=O)C[C@@H](Cc2ccc(NC(=O)[C@H](Cc3ccccc3Cl)NC(=O)Cc3ccccc3)cc2)NC1=O

Standard InChI:  InChI=1S/C54H77ClN6O10/c1-31(2)46-52(68)57-40(25-37-20-22-39(23-21-37)56-51(67)42(27-38-18-14-15-19-41(38)55)58-44(62)26-36-16-12-11-13-17-36)28-45(63)61(10)30-32(3)29-54(7,69)49(34(5)47(64)35(6)50(66)59-46)71-53-48(65)43(60(8)9)24-33(4)70-53/h11-23,31-35,40,42-43,46-49,53,64-65,69H,24-30H2,1-10H3,(H,56,67)(H,57,68)(H,58,62)(H,59,66)/t32-,33-,34+,35-,40-,42+,43+,46+,47+,48-,49-,53+,54-/m1/s1

Standard InChI Key:  QDRYVXSPFKXGCK-DDICWTMDSA-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: 1005.69

Molecular Weight (Monoisotopic): 1004.5390

AlogP:

#Rotatable Bonds:

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HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

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QED Weighted:

Np Likeness Score:

References

1. Koštrun S, Fajdetić A, Pešić D, Brajša K, Bencetić Mihaljević V, Jelić D, Petrinić Grba A, Elenkov I, Rupčić R, Kapić S, Ozimec Landek I, Butković K, Grgičević A, Žiher D, Čikoš A, Padovan J, Saxty G, Dack K, Bladh H, Skak-Nielsen T, Feldbaek Nielsen S, Lambert M, Stahlhut M..  (2021)  Macrolide Inspired Macrocycles as Modulators of the IL-17A/IL-17RA Interaction.,  64  (12.0): [PMID:34100601] [10.1021/acs.jmedchem.1c00327]

Source

Source(1):

• Scientific Literature