ID: ALA5195741

Max Phase: Preclinical

Molecular Formula: C48H50N12O7

Molecular Weight: 907.00

Representations

Canonical SMILES:  CN(CCCNC(=O)CNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(C)(C)C=C(C#N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1

Standard InChI:  InChI=1S/C48H50N12O7/c1-48(2,57(3)22-9-21-51-38(62)26-52-35-14-7-13-34-39(35)47(66)59(46(34)65)36-19-20-37(61)55-44(36)63)24-30(25-49)45(64)58-23-8-10-31(27-58)60-43-40(42(50)53-28-54-43)41(56-60)29-15-17-33(18-16-29)67-32-11-5-4-6-12-32/h4-7,11-18,24,28,31,36,52H,8-10,19-23,26-27H2,1-3H3,(H,51,62)(H2,50,53,54)(H,55,61,63)/t31-,36?/m1/s1

Standard InChI Key:  TXZDWTVEZQSZKM-RACIXVTASA-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: 907.00

Molecular Weight (Monoisotopic): 906.3925

AlogP: 4.21

#Rotatable Bonds: 15

Polar Surface Area: 250.87

Molecular Species: NEUTRAL

HBA: 15

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 19

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.58

CX Basic pKa: 8.21

CX LogP: 2.88

CX LogD: 2.00

Aromatic Rings: 5

Heavy Atoms: 67

QED Weighted: 0.05

Np Likeness Score: -0.93

References

1. Zhong Y, Chi F, Wu H, Liu Y, Xie Z, Huang W, Shi W, Qian H..  (2022)  Emerging targeted protein degradation tools for innovative drug discovery: From classical PROTACs to the novel and beyond.,  231  [PMID:35092900] [10.1016/j.ejmech.2022.114142]

Source

Source(1):

• Scientific Literature