ID: ALA4577468

Max Phase: Preclinical

Molecular Formula: C25H18ClN5O2

Molecular Weight: 455.91

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(O)c1ccc(CNc2ccc(-c3ccc(-c4nc5cc(Cl)ccc5[nH]4)cn3)cn2)cc1

Standard InChI:  InChI=1S/C25H18ClN5O2/c26-19-7-9-21-22(11-19)31-24(30-21)18-5-8-20(27-14-18)17-6-10-23(29-13-17)28-12-15-1-3-16(4-2-15)25(32)33/h1-11,13-14H,12H2,(H,28,29)(H,30,31)(H,32,33)

Standard InChI Key:  KMRKVWIQPVPEED-UHFFFAOYSA-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: 455.91

Molecular Weight (Monoisotopic): 455.1149

AlogP: 5.65

#Rotatable Bonds: 6

Polar Surface Area: 103.79

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.98

CX Basic pKa: 5.74

CX LogP: 3.32

CX LogD: 1.99

Aromatic Rings: 5

Heavy Atoms: 33

QED Weighted: 0.31

Np Likeness Score: -1.34

References

1. Yu Y, Wu Z, Shi ZC, He S, Lai Z, Cernak TA, Vachal P, Liu M, Liu J, Hong Q, Jian T, Guiadeen D, Krikorian A, Sperbeck DM, Verras A, Sonatore LM, Murphy BA, Wiltsie J, Chung CC, Gorski JN, Liu J, Xiao J, Wolff M, Tong SX, Madeira M, Karanam BV, Shen DM, Balkovec JM, De Vita RJ, Pinto S, Nargund RP..  (2019)  Accelerating the discovery of DGAT1 inhibitors through the application of parallel medicinal chemistry (PMC).,  29  (11): [PMID:30952592] [10.1016/j.bmcl.2019.03.039]

Source

Source(1):

• Scientific Literature