ID: ALA5272694

Max Phase: Preclinical

Molecular Formula: C28H37N5O4

Molecular Weight: 507.64

Representations

Canonical SMILES:  C=CC(=O)N1CCC(C2CCNc3c(C(N)=O)c(-c4cc(OC)c(C5CCCC5)c(OC)c4)nn32)CC1

Standard InChI:  InChI=1S/C28H37N5O4/c1-4-23(34)32-13-10-17(11-14-32)20-9-12-30-28-25(27(29)35)26(31-33(20)28)19-15-21(36-2)24(22(16-19)37-3)18-7-5-6-8-18/h4,15-18,20,30H,1,5-14H2,2-3H3,(H2,29,35)

Standard InChI Key:  WDZZTNVBOLILQA-UHFFFAOYSA-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: 507.64

Molecular Weight (Monoisotopic): 507.2846

AlogP: 4.11

#Rotatable Bonds: 7

Polar Surface Area: 111.71

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.80

CX Basic pKa: 2.58

CX LogP: 3.27

CX LogD: 3.27

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.55

Np Likeness Score: -0.26

References

1. Guo Y, Hu N, Liu Y, Zhang W, Yu D, Shi G, Zhang B, Yin L, Wei M, Yuan X, Luo L, Wang F, Song X, Xin L, Wei Q, Li Y, Guo Y, Chen S, Zhang T, Zhang S, Zhou X, Zhang C, Su D, Liu J, Cheng Z, Zhang J, Xing H, Sun H, Li X, Zhao Y, He M, Wu Y, Guo Y, Sun X, Tian A, Zhou C, Young S, Liu X, Wang L, Wang Z..  (2023)  Discovery of BGB-8035, a Highly Selective Covalent Inhibitor of Bruton's Tyrosine Kinase for B-Cell Malignancies and Autoimmune Diseases.,  66  (6): [PMID:36912866] [10.1021/acs.jmedchem.2c01938]

Source

Source(1):

• Scientific Literature