ID: ALA5075213

Max Phase: Preclinical

Molecular Formula: C45H54N10O6S

Molecular Weight: 863.06

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc(N2CCN(CCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)CC2)ccc1NC(=O)c1cccc(-c2cc[nH]n2)n1

Standard InChI:  InChI=1S/C45H54N10O6S/c1-28-40(62-27-47-28)30-11-9-29(10-12-30)25-46-43(59)37-24-32(56)26-55(37)44(60)41(45(2,3)4)51-39(57)16-18-53-19-21-54(22-20-53)31-13-14-35(38(23-31)61-5)50-42(58)36-8-6-7-33(49-36)34-15-17-48-52-34/h6-15,17,23,27,32,37,41,56H,16,18-22,24-26H2,1-5H3,(H,46,59)(H,48,52)(H,50,58)(H,51,57)/t32-,37+,41-/m1/s1

Standard InChI Key:  WAOZMJFYNREQLU-MJWYEJTISA-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: 863.06

Molecular Weight (Monoisotopic): 862.3949

AlogP: 4.49

#Rotatable Bonds: 14

Polar Surface Area: 198.01

Molecular Species: NEUTRAL

HBA: 12

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.51

CX Basic pKa: 7.92

CX LogP: 3.36

CX LogD: 2.73

Aromatic Rings: 5

Heavy Atoms: 62

QED Weighted: 0.11

Np Likeness Score: -1.27

References

1. 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