ID: ALA4474640

Max Phase: Preclinical

Molecular Formula: C44H51N7O8S

Molecular Weight: 838.00

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc2c(OC[C@@H]3CCC(=O)N3)ncc(C#CCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)c2cc1C(N)=O

Standard InChI:  InChI=1S/C44H51N7O8S/c1-25-38(60-24-48-25)27-13-11-26(12-14-27)20-46-41(56)34-17-30(52)22-51(34)43(57)39(44(2,3)4)50-36(53)10-8-6-7-9-28-21-47-42(59-23-29-15-16-37(54)49-29)32-19-35(58-5)33(40(45)55)18-31(28)32/h11-14,18-19,21,24,29-30,34,39,52H,6,8,10,15-17,20,22-23H2,1-5H3,(H2,45,55)(H,46,56)(H,49,54)(H,50,53)/t29-,30+,34-,39+/m0/s1

Standard InChI Key:  WLGYLLMBDVTXGV-LAZPJEFXSA-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: 838.00

Molecular Weight (Monoisotopic): 837.3520

AlogP: 3.76

#Rotatable Bonds: 14

Polar Surface Area: 215.17

Molecular Species: NEUTRAL

HBA: 11

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.13

CX Basic pKa: 2.65

CX LogP: 2.08

CX LogD: 2.08

Aromatic Rings: 4

Heavy Atoms: 60

QED Weighted: 0.09

Np Likeness Score: -0.35

References

1. Nunes J, McGonagle GA, Eden J, Kiritharan G, Touzet M, Lewell X, Emery J, Eidam H, Harling JD, Anderson NA..  (2019)  Targeting IRAK4 for Degradation with PROTACs.,  10  (7): [PMID:31312412] [10.1021/acsmedchemlett.9b00219]

Source

Source(1):

• Scientific Literature