ID: ALA5202220

Max Phase: Preclinical

Molecular Formula: C40H37N11O6S

Molecular Weight: 799.87

Representations

Canonical SMILES:  N#CN1CC[C@@H](C(=O)Nc2nc3c(s2)CN(C(=O)Cn2cc(CCCNC(=O)c4ccc(-c5c6ccc(=N)cc-6oc6cc(N)ccc56)c(C(=O)O)c4)nn2)CC3)C1

Standard InChI:  InChI=1S/C40H37N11O6S/c41-21-49-12-9-23(17-49)38(54)46-40-45-31-10-13-50(19-34(31)58-40)35(52)20-51-18-26(47-48-51)2-1-11-44-37(53)22-3-6-27(30(14-22)39(55)56)36-28-7-4-24(42)15-32(28)57-33-16-25(43)5-8-29(33)36/h3-8,14-16,18,23,42H,1-2,9-13,17,19-20,43H2,(H,44,53)(H,55,56)(H,45,46,54)/t23-/m1/s1

Standard InChI Key:  OXEZGBFVTPLTOK-HSZRJFAPSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 799.87

Molecular Weight (Monoisotopic): 799.2649

AlogP: 3.70

#Rotatable Bonds: 11

Polar Surface Area: 249.45

Molecular Species: ACID

HBA: 14

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 17

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.20

CX Basic pKa: 7.55

CX LogP: -0.89

CX LogD: -1.11

Aromatic Rings: 4

Heavy Atoms: 58

QED Weighted: 0.05

Np Likeness Score: -1.28

References

1. Jia Y, Kim RQ, Kooij R, Ovaa H, Sapmaz A, Geurink PP..  (2022)  Chemical Toolkit for PARK7: Potent, Selective, and High-Throughput.,  65  (19.0): [PMID:36149939] [10.1021/acs.jmedchem.2c01113]

Source

Source(1):

• Scientific Literature