ID: ALA5198646

Max Phase: Preclinical

Molecular Formula: C43H55N9O2

Molecular Weight: 729.97

Representations

Canonical SMILES:  C[C@H]1CCCCC1c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(C(C)(C)C)nn4-c4cccc(CN5CCN(C)CC5)c4)c4ccccc43)cn12

Standard InChI:  InChI=1S/C43H55N9O2/c1-29-11-6-7-14-33(29)41-47-46-39-20-17-32(28-51(39)41)54-37-19-18-36(34-15-8-9-16-35(34)37)44-42(53)45-40-26-38(43(2,3)4)48-52(40)31-13-10-12-30(25-31)27-50-23-21-49(5)22-24-50/h8-10,12-13,15-17,20,25-26,28-29,33,36-37H,6-7,11,14,18-19,21-24,27H2,1-5H3,(H2,44,45,53)/t29-,33?,36-,37+/m0/s1

Standard InChI Key:  NZPYLQYEOGZKQQ-DRXJUSNJSA-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: 729.97

Molecular Weight (Monoisotopic): 729.4479

AlogP: 8.03

#Rotatable Bonds: 8

Polar Surface Area: 104.85

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.58

CX Basic pKa: 7.93

CX LogP: 7.16

CX LogD: 6.52

Aromatic Rings: 5

Heavy Atoms: 54

QED Weighted: 0.17

Np Likeness Score: -1.27

References

1. Armani E, Capaldi C, Bagnacani V, Saccani F, Aquino G, Puccini P, Facchinetti F, Martucci C, Moretto N, Villetti G, Patacchini R, Civelli M, Hurley C, Jennings A, Alcaraz L, Bloomfield D, Briggs M, Daly S, Panchal T, Russell V, Wicks S, Finch H, Fitzgerald M, Fox C, Delcanale M..  (2022)  Design, Synthesis, and Biological Characterization of Inhaled p38α/β MAPK Inhibitors for the Treatment of Lung Inflammatory Diseases.,  65  (10.0): [PMID:35546685] [10.1021/acs.jmedchem.2c00115]

Source

Source(1):

• Scientific Literature