ID: ALA4450122

Max Phase: Preclinical

Molecular Formula: C46H48N12O9

Molecular Weight: 912.96

Molecule Type: Unknown

Representations

Canonical SMILES:  Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCN(C(=O)c2cn(CCOCCOCCOCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)nn2)C1

Standard InChI:  InChI=1S/C46H48N12O9/c47-41-39-40(29-11-13-32(14-12-29)67-31-7-2-1-3-8-31)53-58(42(39)50-28-49-41)30-6-5-18-55(26-30)45(62)35-27-56(54-52-35)19-21-65-23-25-66-24-22-64-20-17-48-34-10-4-9-33-38(34)46(63)57(44(33)61)36-15-16-37(59)51-43(36)60/h1-4,7-14,27-28,30,36,48H,5-6,15-26H2,(H2,47,49,50)(H,51,59,60)/t30-,36?/m1/s1

Standard InChI Key:  DAKOVCJVMZQQAH-XMGIQNEDSA-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: 912.96

Molecular Weight (Monoisotopic): 912.3667

AlogP: 3.50

#Rotatable Bonds: 19

Polar Surface Area: 253.14

Molecular Species: NEUTRAL

HBA: 18

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 21

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.59

CX Basic pKa: 4.06

CX LogP: 2.99

CX LogD: 2.99

Aromatic Rings: 6

Heavy Atoms: 67

QED Weighted: 0.08

Np Likeness Score: -1.18

References

1. Edmondson SD, Yang B, Fallan C..  (2019)  Proteolysis targeting chimeras (PROTACs) in 'beyond rule-of-five' chemical space: Recent progress and future challenges.,  29  (13): [PMID:31047748] [10.1016/j.bmcl.2019.04.030]

2. Zeng S, Huang W, Zheng X, Liyan Cheng, Zhang Z, Wang J, Shen Z..  (2021)  Proteolysis targeting chimera (PROTAC) in drug discovery paradigm: Recent progress and future challenges.,  210  [PMID:33160761] [10.1016/j.ejmech.2020.112981]

3. 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]

4. Chen X, Huang Y, Xu W, Cai Y, Yang Y..  (2022)  4-Aminopyrazolopyrimidine scaffold and its deformation in the design of tyrosine and serine/threonine kinase inhibitors in medicinal chemistry.,  13  (9.0): [PMID:36324498] [10.1039/d2md00139j]

5. Zhou X, Dong R, Zhang JY, Zheng X, Sun LP..  (2020)  PROTAC: A promising technology for cancer treatment.,  203  [PMID:32698111] [10.1016/j.ejmech.2020.112539]

Source

Source(1):

• Scientific Literature