ID: ALA5266696

Max Phase: Preclinical

Molecular Formula: C27H32ClN7O2

Molecular Weight: 522.05

Representations

Canonical SMILES:  Cc1cc(OCc2nc(N)nc(NCC(c3cccc(Cl)c3)N3CCCC3)n2)cc(N2CCCC2=O)c1

Standard InChI:  InChI=1S/C27H32ClN7O2/c1-18-12-21(35-11-5-8-25(35)36)15-22(13-18)37-17-24-31-26(29)33-27(32-24)30-16-23(34-9-2-3-10-34)19-6-4-7-20(28)14-19/h4,6-7,12-15,23H,2-3,5,8-11,16-17H2,1H3,(H3,29,30,31,32,33)

Standard InChI Key:  HLNBUSZIJCJBHE-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: 522.05

Molecular Weight (Monoisotopic): 521.2306

AlogP: 4.37

#Rotatable Bonds: 9

Polar Surface Area: 109.50

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 7.72

CX LogP: 4.41

CX LogD: 3.92

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.43

Np Likeness Score: -1.89

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