ID: ALA4642944

Max Phase: Preclinical

Molecular Formula: C40H41N13O7

Molecular Weight: 815.85

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(CCC(=O)N1CCN(Cc2ccc(NC(=O)c3n[nH]cc3Nc3ncnc4[nH]ccc34)cc2)CC1)NCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O

Standard InChI:  InChI=1S/C40H41N13O7/c54-30(42-15-14-41-27-3-1-2-25-33(27)40(60)53(39(25)59)29-8-9-31(55)49-37(29)57)10-11-32(56)52-18-16-51(17-19-52)21-23-4-6-24(7-5-23)47-38(58)34-28(20-46-50-34)48-36-26-12-13-43-35(26)44-22-45-36/h1-7,12-13,20,22,29,41H,8-11,14-19,21H2,(H,42,54)(H,46,50)(H,47,58)(H,49,55,57)(H2,43,44,45,48)

Standard InChI Key:  BRYMZSSAIDEFEM-UHFFFAOYSA-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: 815.85

Molecular Weight (Monoisotopic): 815.3252

AlogP: 1.73

#Rotatable Bonds: 14

Polar Surface Area: 259.61

Molecular Species: NEUTRAL

HBA: 13

HBD: 7

#RO5 Violations: 3

HBA (Lipinski): 20

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.57

CX Basic pKa: 6.71

CX LogP: 1.86

CX LogD: 1.77

Aromatic Rings: 5

Heavy Atoms: 60

QED Weighted: 0.06

Np Likeness Score: -1.29

References

1. Zhou F, Chen L, Cao C, Yu J, Luo X, Zhou P, Zhao L, Du W, Cheng J, Xie Y, Chen Y..  (2020)  Development of selective mono or dual PROTAC degrader probe of CDK isoforms.,  187  [PMID:31846828] [10.1016/j.ejmech.2019.111952]

Source

Source(1):

• Scientific Literature