ID: ALA5199107

Max Phase: Preclinical

Molecular Formula: C25H28F2N6O2

Molecular Weight: 482.54

Representations

Canonical SMILES:  Cc1nc2c(cc1-c1cnn(C)c1)CC[C@@]1(CCN(C(=O)C(C)c3ccc(OC(F)F)nc3)C1)N2

Standard InChI:  InChI=1S/C25H28F2N6O2/c1-15(18-4-5-21(28-11-18)35-24(26)27)23(34)33-9-8-25(14-33)7-6-17-10-20(16(2)30-22(17)31-25)19-12-29-32(3)13-19/h4-5,10-13,15,24H,6-9,14H2,1-3H3,(H,30,31)/t15?,25-/m0/s1

Standard InChI Key:  HQAPHLJHDKXIMR-RZNFBWOTSA-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: 482.54

Molecular Weight (Monoisotopic): 482.2242

AlogP: 3.92

#Rotatable Bonds: 5

Polar Surface Area: 85.17

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.09

CX LogP: 3.15

CX LogD: 2.98

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.59

Np Likeness Score: -1.24

References

1. Rosse G..  (2022)  Spiro-naphthyridine Antagonists of the Melanocortin Receptor 4 for the Treatment of Cachexia Associated with Chronic Illness.,  13  (7.0): [PMID:35859877] [10.1021/acsmedchemlett.2c00229]

Source

Source(1):

• Scientific Literature