ID: ALA4077940

Max Phase: Preclinical

Molecular Formula: C29H34N4O7

Molecular Weight: 550.61

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)Oc1cc(C(=O)Nc2ccc(C(=O)Nc3ccc(C(=O)O)cc3OC(C)C)nc2OC(C)C)ccc1N

Standard InChI:  InChI=1S/C29H34N4O7/c1-15(2)38-24-13-18(7-9-20(24)30)26(34)32-23-12-11-22(33-28(23)40-17(5)6)27(35)31-21-10-8-19(29(36)37)14-25(21)39-16(3)4/h7-17H,30H2,1-6H3,(H,31,35)(H,32,34)(H,36,37)

Standard InChI Key:  CLABHIBFONXFKY-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 550.61

Molecular Weight (Monoisotopic): 550.2427

AlogP: 5.23

#Rotatable Bonds: 11

Polar Surface Area: 162.10

Molecular Species: ACID

HBA: 8

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.97

CX Basic pKa: 2.73

CX LogP: 4.35

CX LogD: 1.40

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.23

Np Likeness Score: -0.93

References

1. Yap JL, Chen L, Lanning ME, Fletcher S..  (2017)  Expanding the Cancer Arsenal with Targeted Therapies: Disarmament of the Antiapoptotic Bcl-2 Proteins by Small Molecules.,  60  (3): [PMID:27749061] [10.1021/acs.jmedchem.5b01888]

2. Yang S, Mao Y, Zhang H, Xu Y, An J, Huang Z..  (2019)  The chemical biology of apoptosis: Revisited after 17 years.,  177  [PMID:31129454] [10.1016/j.ejmech.2019.05.019]

3. Negi A, Murphy PV..  (2021)  Development of Mcl-1 inhibitors for cancer therapy.,  210  [PMID:33333396] [10.1016/j.ejmech.2020.113038]

Source

Source(1):

• Scientific Literature