ID: ALA5177119

Max Phase: Preclinical

Molecular Formula: C51H54N8O10

Molecular Weight: 939.04

Representations

Canonical SMILES:  C=CC(=O)N1C[C@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)cccc32)C[C@@H]1C(=O)OCCOCOCC(=O)NCC(=O)N1C[C@@H](O)C[C@@H]1C(=O)NCc1ccc(-c2cc[nH]c2C)cc1

Standard InChI:  InChI=1S/C51H54N8O10/c1-3-46(62)57-28-36(59-42-11-7-10-41(52)48(42)49(56-59)35-16-18-39(19-17-35)69-38-8-5-4-6-9-38)24-44(57)51(65)68-23-22-66-31-67-30-45(61)54-27-47(63)58-29-37(60)25-43(58)50(64)55-26-33-12-14-34(15-13-33)40-20-21-53-32(40)2/h3-21,36-37,43-44,53,60H,1,22-31,52H2,2H3,(H,54,61)(H,55,64)/t36-,37+,43-,44-/m1/s1

Standard InChI Key:  TYFKDMIXFIPKLA-ZPAOUTKISA-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: 939.04

Molecular Weight (Monoisotopic): 938.3963

AlogP: 4.64

#Rotatable Bonds: 19

Polar Surface Area: 232.67

Molecular Species: NEUTRAL

HBA: 13

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 18

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.12

CX Basic pKa: 2.67

CX LogP: 2.96

CX LogD: 2.96

Aromatic Rings: 6

Heavy Atoms: 69

QED Weighted: 0.02

Np Likeness Score: -0.64

References

1. Sun SL, Wu SH, Kang JB, Ma YY, Chen L, Cao P, Chang L, Ding N, Xue X, Li NG, Shi ZH..  (2022)  Medicinal Chemistry Strategies for the Development of Bruton's Tyrosine Kinase Inhibitors against Resistance.,  65  (11.0): [PMID:35594541] [10.1021/acs.jmedchem.2c00030]

Source

Source(1):

• Scientific Literature