ID: ALA5194472

Max Phase: Preclinical

Molecular Formula: C27H33N5O3

Molecular Weight: 475.59

Representations

Canonical SMILES:  COc1cc(OC)cc([C@@H](C)C(=O)N2CC[C@@]3(CCc4cc(-c5cnn(C)c5)c(C)nc4N3)C2)c1

Standard InChI:  InChI=1S/C27H33N5O3/c1-17(20-10-22(34-4)13-23(11-20)35-5)26(33)32-9-8-27(16-32)7-6-19-12-24(18(2)29-25(19)30-27)21-14-28-31(3)15-21/h10-15,17H,6-9,16H2,1-5H3,(H,29,30)/t17-,27+/m1/s1

Standard InChI Key:  VPLWSGGNMOIHSS-CRYYWNKWSA-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: 475.59

Molecular Weight (Monoisotopic): 475.2583

AlogP: 3.94

#Rotatable Bonds: 5

Polar Surface Area: 81.51

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: 2.69

CX LogD: 2.52

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.60

Np Likeness Score: -0.69

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