ID: ALA4860701

Max Phase: Preclinical

Molecular Formula: C45H49F3N8O6

Molecular Weight: 854.93

Molecule Type: Unknown

Representations

Canonical SMILES:  CC1(C)[C@H](NC(=O)c2ccc(N3CCN(CC4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)cc2)C(C)(C)[C@H]1Oc1cnc(C#N)c(C(F)(F)F)c1

Standard InChI:  InChI=1S/C45H49F3N8O6/c1-43(2)41(44(3,4)42(43)62-30-22-33(45(46,47)48)34(23-49)50-24-30)52-37(58)27-5-7-28(8-6-27)55-19-17-53(18-20-55)25-26-13-15-54(16-14-26)29-9-10-31-32(21-29)40(61)56(39(31)60)35-11-12-36(57)51-38(35)59/h5-10,21-22,24,26,35,41-42H,11-20,25H2,1-4H3,(H,52,58)(H,51,57,59)/t35?,41-,42-

Standard InChI Key:  ABSBBQRJBGJPAQ-ZOVDNBRGSA-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: 854.93

Molecular Weight (Monoisotopic): 854.3727

AlogP: 5.02

#Rotatable Bonds: 9

Polar Surface Area: 168.28

Molecular Species: BASE

HBA: 11

HBD: 2

#RO5 Violations: 3

HBA (Lipinski): 14

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.59

CX Basic pKa: 8.81

CX LogP: 4.98

CX LogD: 3.56

Aromatic Rings: 3

Heavy Atoms: 62

QED Weighted: 0.28

Np Likeness Score: -0.77

References

1. Han X, Zhao L, Xiang W, Qin C, Miao B, McEachern D, Wang Y, Metwally H, Wang L, Matvekas A, Wen B, Sun D, Wang S..  (2021)  Strategies toward Discovery of Potent and Orally Bioavailable Proteolysis Targeting Chimera Degraders of Androgen Receptor for the Treatment of Prostate Cancer.,  64  (17.0): [PMID:34431670] [10.1021/acs.jmedchem.1c00882]

Source

Source(1):

• Scientific Literature