ID: ALA5182338

Max Phase: Preclinical

Molecular Formula: C46H43N9O6

Molecular Weight: 817.91

Representations

Canonical SMILES:  N#Cc1ccc(N[C@H]2CC[C@H](N(C(=O)NCc3ccccc3)c3ccc(N4CCN(C(=O)C#Cc5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3)CC2)nc1

Standard InChI:  InChI=1S/C46H43N9O6/c47-27-32-7-19-40(48-29-32)50-33-9-11-35(12-10-33)54(46(61)49-28-31-4-2-1-3-5-31)36-15-13-34(14-16-36)52-22-24-53(25-23-52)42(57)21-8-30-6-17-37-38(26-30)45(60)55(44(37)59)39-18-20-41(56)51-43(39)58/h1-7,13-17,19,26,29,33,35,39H,9-12,18,20,22-25,28H2,(H,48,50)(H,49,61)(H,51,56,58)/t33-,35-,39?

Standard InChI Key:  NQFBWUMGJXXSRY-ZRVPOTKJSA-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: 817.91

Molecular Weight (Monoisotopic): 817.3336

AlogP: 4.19

#Rotatable Bonds: 8

Polar Surface Area: 188.15

Molecular Species: NEUTRAL

HBA: 10

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 15

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.59

CX Basic pKa: 3.70

CX LogP: 3.90

CX LogD: 3.90

Aromatic Rings: 4

Heavy Atoms: 61

QED Weighted: 0.17

Np Likeness Score: -1.23

References

1. Yang J, Chang Y, Tien JC, Wang Z, Zhou Y, Zhang P, Huang W, Vo J, Apel IJ, Wang C, Zeng VZ, Cheng Y, Li S, Wang GX, Chinnaiyan AM, Ding K..  (2022)  Discovery of a Highly Potent and Selective Dual PROTAC Degrader of CDK12 and CDK13.,  65  (16.0): [PMID:35938508] [10.1021/acs.jmedchem.2c00384]

Source

Source(1):

• Scientific Literature