ID: ALA4456542

Max Phase: Preclinical

Molecular Formula: C47H54F2N8O13

Molecular Weight: 976.99

Molecule Type: Unknown

Representations

Canonical SMILES:  NC(=O)c1c(-c2ccc(Oc3ccc(F)cc3F)cc2)nn([C@@H]2CCCN(C(=O)OCCOCCOCCOCCOCCOCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)C2)c1N

Standard InChI:  InChI=1S/C47H54F2N8O13/c48-30-8-12-37(34(49)27-30)70-32-9-6-29(7-10-32)41-40(43(51)59)42(50)57(54-41)31-3-2-15-55(28-31)47(63)69-26-25-68-24-23-67-22-21-66-20-19-65-18-17-64-16-14-52-35-5-1-4-33-39(35)46(62)56(45(33)61)36-11-13-38(58)53-44(36)60/h1,4-10,12,27,31,36,52H,2-3,11,13-26,28,50H2,(H2,51,59)(H,53,58,60)/t31-,36?/m1/s1

Standard InChI Key:  XXNGOJVDXDGATG-RACIXVTASA-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: 976.99

Molecular Weight (Monoisotopic): 976.3778

AlogP: 3.67

#Rotatable Bonds: 25

Polar Surface Area: 267.43

Molecular Species: NEUTRAL

HBA: 17

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 21

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.59

CX Basic pKa: 3.10

CX LogP: 3.04

CX LogD: 3.04

Aromatic Rings: 4

Heavy Atoms: 70

QED Weighted: 0.05

Np Likeness Score: -0.96

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]

Source

Source(1):

• Scientific Literature