ID: ALA4786856

Max Phase: Preclinical

Molecular Formula: C23H26N2O2

Molecular Weight: 362.47

Molecule Type: Unknown

Representations

Canonical SMILES:  N[C@H](CO)C(=O)N1CCC(Cc2ccc(C#Cc3ccccc3)cc2)CC1

Standard InChI:  InChI=1S/C23H26N2O2/c24-22(17-26)23(27)25-14-12-21(13-15-25)16-20-10-8-19(9-11-20)7-6-18-4-2-1-3-5-18/h1-5,8-11,21-22,26H,12-17,24H2/t22-/m1/s1

Standard InChI Key:  PIMCGHMQWUAEPG-JOCHJYFZSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 362.47

Molecular Weight (Monoisotopic): 362.1994

AlogP: 2.19

#Rotatable Bonds: 4

Polar Surface Area: 66.56

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.84

CX LogP: 2.85

CX LogD: 2.28

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.82

Np Likeness Score: -0.42

References

1. Yamada Y,Takashima H,Walmsley DL,Ushiyama F,Matsuda Y,Kanazawa H,Yamaguchi-Sasaki T,Tanaka-Yamamoto N,Yamagishi J,Kurimoto-Tsuruta R,Ogata Y,Ohtake N,Angove H,Baker L,Harris R,Macias A,Robertson A,Surgenor A,Watanabe H,Nakano K,Mima M,Iwamoto K,Okada A,Takata I,Hitaka K,Tanaka A,Fujita K,Sugiyama H,Hubbard RE.  (2020)  Fragment-Based Discovery of Novel Non-Hydroxamate LpxC Inhibitors with Antibacterial Activity.,  63  (23): [PMID:33210531] [10.1021/acs.jmedchem.0c01215]

Source

Source(1):

• Scientific Literature