ID: ALA4586232

Max Phase: Preclinical

Molecular Formula: C27H36N2O4

Molecular Weight: 452.60

Molecule Type: Unknown

Representations

Canonical SMILES:  C/C1=C\CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@@H](CN3CCC(c4ccc(C(N)=O)cc4)CC3)[C@@H]2CC1

Standard InChI:  InChI=1S/C27H36N2O4/c1-17-4-3-13-27(2)24(33-27)23-21(10-5-17)22(26(31)32-23)16-29-14-11-19(12-15-29)18-6-8-20(9-7-18)25(28)30/h4,6-9,19,21-24H,3,5,10-16H2,1-2H3,(H2,28,30)/b17-4+/t21-,22-,23-,24+,27+/m0/s1

Standard InChI Key:  NBRSNEMCUHBACY-MLNIHPDFSA-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: 452.60

Molecular Weight (Monoisotopic): 452.2675

AlogP: 3.80

#Rotatable Bonds: 4

Polar Surface Area: 85.16

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.23

CX LogP: 3.48

CX LogD: 1.65

Aromatic Rings: 1

Heavy Atoms: 33

QED Weighted: 0.43

Np Likeness Score: 1.24

References

1. Li X, Payne DT, Ampolu B, Bland N, Brown JT, Dutton MJ, Fitton CA, Gulliver A, Hale L, Hamza D, Jones G, Lane R, Leach AG, Male L, Merisor EG, Morton MJ, Quy AS, Roberts R, Scarll R, Schulz-Utermoehl T, Stankovic T, Stevenson B, Fossey JS, Agathanggelou A..  (2019)  Derivatisation of parthenolide to address chemoresistant chronic lymphocytic leukaemia.,  10  (8): [PMID:32952998] [10.1039/C9MD00297A]

Source

Source(1):

• Scientific Literature