ID: ALA5273852

Max Phase: Preclinical

Molecular Formula: C25H27ClN6O2

Molecular Weight: 478.98

Representations

Canonical SMILES:  Cc1cc(OCc2nc(N)nc(NCC3(c4cccc(Cl)c4)CC3)n2)cc(N2CCCC2=O)c1

Standard InChI:  InChI=1S/C25H27ClN6O2/c1-16-10-19(32-9-3-6-22(32)33)13-20(11-16)34-14-21-29-23(27)31-24(30-21)28-15-25(7-8-25)17-4-2-5-18(26)12-17/h2,4-5,10-13H,3,6-9,14-15H2,1H3,(H3,27,28,29,30,31)

Standard InChI Key:  KDQLFQWNFSVHNG-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: 478.98

Molecular Weight (Monoisotopic): 478.1884

AlogP: 4.27

#Rotatable Bonds: 8

Polar Surface Area: 106.26

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.17

CX LogP: 4.59

CX LogD: 4.58

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.50

Np Likeness Score: -1.51

References

1. Lückmann M, Shenol A, Nissen TAD, Petersen JE, Kouvchinov D, Schwartz TW, Frimurer TM..  (2022)  Optimization of First-in-Class Dual-Acting FFAR1/FFAR4 Allosteric Modulators with Novel Mode of Action.,  13  (12.0): [PMID:36518697] [10.1021/acsmedchemlett.2c00160]

Source

Source(1):

• Scientific Literature