ID: ALA4288334

Max Phase: Preclinical

Molecular Formula: C29H25Cl2F3N2O4

Molecular Weight: 593.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(-c2ccc(Cl)cc2Cl)c(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)cc1C(F)(F)F

Standard InChI:  InChI=1S/C29H25Cl2F3N2O4/c1-17-12-23(22-7-4-20(30)14-25(22)31)19(13-24(17)29(32,33)34)15-35-10-8-28(9-11-35)16-36(27(39)40-28)21-5-2-18(3-6-21)26(37)38/h2-7,12-14H,8-11,15-16H2,1H3,(H,37,38)

Standard InChI Key:  NSTBZGRGMVTWSK-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: 593.43

Molecular Weight (Monoisotopic): 592.1143

AlogP: 7.68

#Rotatable Bonds: 5

Polar Surface Area: 70.08

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.07

CX Basic pKa: 7.88

CX LogP: 4.40

CX LogD: 4.30

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.33

Np Likeness Score: -0.80

References

1. Liu W, Hussain Z, Zang Y, Sweis RF, Romero FA, Finke PE, Moningka R, Bao J, Plotkin MA, Shang J, Dingley KH, Salituro G, Murphy BA, Howard AD, Ujjainwalla F, Wood HB, Duffy JL..  (2018)  Optimization of Preclinical Metabolism for Somatostatin Receptor Subtype 5-Selective Antagonists.,  9  (11): [PMID:30429950] [10.1021/acsmedchemlett.8b00306]

Source

Source(1):

• Scientific Literature