ID: ALA5272404

Max Phase: Preclinical

Molecular Formula: C27H29N5O4

Molecular Weight: 487.56

Representations

Canonical SMILES:  C=CC(=O)Nc1ccccc1C1CCNc2c(C(N)=O)c(-c3cc(OC)c(C4CC4)c(OC)c3)nn21

Standard InChI:  InChI=1S/C27H29N5O4/c1-4-22(33)30-18-8-6-5-7-17(18)19-11-12-29-27-24(26(28)34)25(31-32(19)27)16-13-20(35-2)23(15-9-10-15)21(14-16)36-3/h4-8,13-15,19,29H,1,9-12H2,2-3H3,(H2,28,34)(H,30,33)

Standard InChI Key:  NCEZXFYYHDEYFJ-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: 487.56

Molecular Weight (Monoisotopic): 487.2220

AlogP: 4.07

#Rotatable Bonds: 8

Polar Surface Area: 120.50

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.63

CX Basic pKa: 2.49

CX LogP: 3.63

CX LogD: 3.63

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.41

Np Likeness Score: -0.38

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