ID: ALA4167501

Max Phase: Preclinical

Molecular Formula: C21H18ClNO4

Molecular Weight: 383.83

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(Oc2ccc(C(=O)O)c(OCc3ccccc3)n2)cc(C)c1Cl

Standard InChI:  InChI=1S/C21H18ClNO4/c1-13-10-16(11-14(2)19(13)22)27-18-9-8-17(21(24)25)20(23-18)26-12-15-6-4-3-5-7-15/h3-11H,12H2,1-2H3,(H,24,25)

Standard InChI Key:  AQHLKTAXSUKFMQ-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: 383.83

Molecular Weight (Monoisotopic): 383.0924

AlogP: 5.42

#Rotatable Bonds: 6

Polar Surface Area: 68.65

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.47

CX Basic pKa:

CX LogP: 6.30

CX LogD: 3.47

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.61

Np Likeness Score: -0.85

References

1. Wan Y, Dai N, Tang Z, Fang H..  (2018)  Small-molecule Mcl-1 inhibitors: Emerging anti-tumor agents.,  146  [PMID:29407973] [10.1016/j.ejmech.2018.01.076]

2. 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