ID: ALA5200486

Max Phase: Preclinical

Molecular Formula: C27H30N4O3

Molecular Weight: 458.56

Representations

Canonical SMILES:  Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CC[C@@H](N2CCCC2)C(=O)N3)oc2ccccc12

Standard InChI:  InChI=1S/C27H30N4O3/c1-18-21-7-3-4-8-23(21)34-24(18)17-30(2)25(32)12-9-19-15-20-10-11-22(31-13-5-6-14-31)27(33)29-26(20)28-16-19/h3-4,7-9,12,15-16,22H,5-6,10-11,13-14,17H2,1-2H3,(H,28,29,33)/b12-9+/t22-/m1/s1

Standard InChI Key:  QFAZQNRZYGJMDK-RUCTVCJSSA-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: 458.56

Molecular Weight (Monoisotopic): 458.2318

AlogP: 4.16

#Rotatable Bonds: 5

Polar Surface Area: 78.68

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.72

CX Basic pKa: 7.73

CX LogP: 3.70

CX LogD: 3.21

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.58

Np Likeness Score: -0.25

References

1. Li Petri G, Di Martino S, De Rosa M..  (2022)  Peptidomimetics: An Overview of Recent Medicinal Chemistry Efforts toward the Discovery of Novel Small Molecule Inhibitors.,  65  (11.0): [PMID:35604326] [10.1021/acs.jmedchem.2c00123]

Source

Source(1):

• Scientific Literature