ID: ALA5285104

Max Phase: Preclinical

Molecular Formula: C23H24Cl2N6O2

Molecular Weight: 487.39

Representations

Canonical SMILES:  Cc1cc(OCc2nc(N)nc(NCCc3ccc(Cl)cc3Cl)n2)cc(N2CCCC2=O)c1

Standard InChI:  InChI=1S/C23H24Cl2N6O2/c1-14-9-17(31-8-2-3-21(31)32)12-18(10-14)33-13-20-28-22(26)30-23(29-20)27-7-6-15-4-5-16(24)11-19(15)25/h4-5,9-12H,2-3,6-8,13H2,1H3,(H3,26,27,28,29,30)

Standard InChI Key:  DIPGWWHTULJLDQ-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: 487.39

Molecular Weight (Monoisotopic): 486.1338

AlogP: 4.43

#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: 5.18

CX LogP: 4.81

CX LogD: 4.80

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.48

Np Likeness Score: -1.79

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