ID: ALA5204128

Max Phase: Preclinical

Molecular Formula: C23H22F2N6O4

Molecular Weight: 484.46

Representations

Canonical SMILES:  O=C(Nc1ccc(N2CCC3(CC2)CC(C(=O)O)C3)nc1)c1nnc(Nc2ccc(F)c(F)c2)o1

Standard InChI:  InChI=1S/C23H22F2N6O4/c24-16-3-1-14(9-17(16)25)28-22-30-29-20(35-22)19(32)27-15-2-4-18(26-12-15)31-7-5-23(6-8-31)10-13(11-23)21(33)34/h1-4,9,12-13H,5-8,10-11H2,(H,27,32)(H,28,30)(H,33,34)

Standard InChI Key:  VUOQXGJJZVFPTI-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 484.46

Molecular Weight (Monoisotopic): 484.1671

AlogP: 3.82

#Rotatable Bonds: 6

Polar Surface Area: 133.48

Molecular Species: ACID

HBA: 8

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.03

CX Basic pKa: 6.31

CX LogP: 1.29

CX LogD: -0.26

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.48

Np Likeness Score: -1.70

References

1. Koul S, Kurhade S, Bhosale S, Naik K, Salunkhe V, Ravula S, Punde P, Velayutham R, Tiwari A, Ahl D, Malkapuram S, Mudagala V, Raje A, Umrani D, Tambe S, Patil P, Singh U, Bhuniya D, Hariharan N, Mookhtiar K..  (2022)  Design and synthesis of novel spirocyclic carboxylic acids as potent and orally bioavailable DGAT1 inhibitors and their biological evaluation.,  62  [PMID:35189320] [10.1016/j.bmcl.2022.128632]

Source

Source(1):

• Scientific Literature