tert-butyl 4-((1-(6-chloro-1H-indol-3-yl)-2-oxo-2-(((1R,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl)amino)ethyl)((1-((7-methylimidazo[1,2-a]pyridin-2-yl)methyl)-1H-1,2,3-triazol-4-yl)methyl)amino)-4-oxobutanoate

ID: ALA5220985

Chembl Id: CHEMBL5220985

PubChem CID: 168299890

Max Phase: Preclinical

Molecular Formula: C40H49ClN8O4

Molecular Weight: 741.34

Names and Identifiers

Canonical SMILES:  Cc1ccn2cc(Cn3cc(CN(C(=O)CCC(=O)OC(C)(C)C)C(C(=O)NC4CC5CCC4(C)C5(C)C)c4c[nH]c5cc(Cl)ccc45)nn3)nc2c1

Standard InChI:  InChI=1S/C40H49ClN8O4/c1-24-13-15-47-20-27(43-33(47)16-24)21-48-22-28(45-46-48)23-49(34(50)10-11-35(51)53-38(2,3)4)36(30-19-42-31-18-26(41)8-9-29(30)31)37(52)44-32-17-25-12-14-40(32,7)39(25,5)6/h8-9,13,15-16,18-20,22,25,32,36,42H,10-12,14,17,21,23H2,1-7H3,(H,44,52)

Standard InChI Key:  DRGLRBZBDCIZIV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5220985

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 741.34

Molecular Weight (Monoisotopic): 740.3565

AlogP: 6.94

#Rotatable Bonds: 11

Polar Surface Area: 139.51

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa:

CX Basic pKa: 5.69

CX LogP: 5.44

CX LogD: 5.43

Aromatic Rings: 5

Heavy Atoms: 53

QED Weighted: 0.14

Np Likeness Score: -1.23

References

1. Lenci E, Baldini L, Trabocchi A..  (2021)  Diversity-oriented synthesis as a tool to expand the chemical space of DNA-encoded libraries.,  41  [PMID:34030087] [10.1016/j.bmc.2021.116218]

Source

Source(1):

• Scientific Literature