ID: ALA4762381

Max Phase: Preclinical

Molecular Formula: C46H55N9O7S

Molecular Weight: 878.07

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc(N2CCC(OCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)c3ccc(-c4scnc4C)cc3)C(C)(C)C)CC2)ccc1NC(=O)c1cccc(-c2ccn[nH]2)n1

Standard InChI:  InChI=1S/C46H55N9O7S/c1-27(29-10-12-30(13-11-29)41-28(2)47-26-63-41)49-44(59)38-23-32(56)24-55(38)45(60)42(46(3,4)5)52-40(57)25-62-33-17-20-54(21-18-33)31-14-15-36(39(22-31)61-6)51-43(58)37-9-7-8-34(50-37)35-16-19-48-53-35/h7-16,19,22,26-27,32-33,38,42,56H,17-18,20-21,23-25H2,1-6H3,(H,48,53)(H,49,59)(H,51,58)(H,52,57)/t27-,32+,38-,42+/m0/s1

Standard InChI Key:  MHRNVFQJUUXQIG-VIFUUBRESA-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: 878.07

Molecular Weight (Monoisotopic): 877.3945

AlogP: 5.52

#Rotatable Bonds: 14

Polar Surface Area: 204.00

Molecular Species: NEUTRAL

HBA: 12

HBD: 5

#RO5 Violations: 3

HBA (Lipinski): 16

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.39

CX Basic pKa: 3.69

CX LogP: 3.19

CX LogD: 3.19

Aromatic Rings: 5

Heavy Atoms: 63

QED Weighted: 0.09

Np Likeness Score: -1.15

References

1. Kargbo RB.  (2021)  Targeting IRAK1 for Degradation with PROTACs.,  12  (6.0): [PMID:34141074] [10.1021/acsmedchemlett.1c00244]

2. Fu L, Zhang J, Shen B, Kong L, Liu Y, Tu W, Wang W, Cai X, Wang X, Cheng N, Xia M, Zhou T, Liu Q, Xu Y, Yang J, Gavine P, Philippar U, Attar R, Edwards JP, Venable JD, Dai X..  (2021)  Discovery of Highly Potent and Selective IRAK1 Degraders to Probe Scaffolding Functions of IRAK1 in ABC DLBCL.,  64  (15.0): [PMID:34279092] [10.1021/acs.jmedchem.1c00103]

Source

Source(1):

• Scientific Literature