ID: ALA4747369

Max Phase: Preclinical

Molecular Formula: C43H46ClN7O6

Molecular Weight: 792.34

Molecule Type: Unknown

Representations

Canonical SMILES:  CC1(C)[C@H](NC(=O)c2ccc(N3CCN(CC4CN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)CC3)cc2)C(C)(C)[C@H]1Oc1ccc(C#N)c(Cl)c1

Standard InChI:  InChI=1S/C43H46ClN7O6/c1-42(2)40(43(3,4)41(42)57-30-11-7-27(21-45)33(44)20-30)47-36(53)26-5-8-28(9-6-26)49-17-15-48(16-18-49)22-25-23-50(24-25)29-10-12-31-32(19-29)39(56)51(38(31)55)34-13-14-35(52)46-37(34)54/h5-12,19-20,25,34,40-41H,13-18,22-24H2,1-4H3,(H,47,53)(H,46,52,54)/t34?,40-,41-

Standard InChI Key:  NYTQWRHXSYHGSP-RPINAMIVSA-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: 792.34

Molecular Weight (Monoisotopic): 791.3198

AlogP: 4.48

#Rotatable Bonds: 9

Polar Surface Area: 155.39

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.59

CX Basic pKa: 8.03

CX LogP: 4.95

CX LogD: 4.23

Aromatic Rings: 3

Heavy Atoms: 57

QED Weighted: 0.30

Np Likeness Score: -0.81

References

1. Kargbo RB.  (2021)  Androgen Receptor Degradation for Therapeutic Intervention of Prostate Cancer Drug Resistance.,  12  (4.0): [PMID:33859784] [10.1021/acsmedchemlett.1c00120]

2. 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]

3. Kargbo RB..  (2022)  Targeted Degradation of Androgen Receptor for the Potential Treatment of Prostate Cancer.,  13  (10.0): [PMID:36267135] [10.1021/acsmedchemlett.2c00415]

Source

Source(1):

• Scientific Literature