ID: ALA4563305

Max Phase: Preclinical

Molecular Formula: C17H18N2O3S

Molecular Weight: 330.41

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1csc(CNC(=O)[C@@]2(O)CCN(c3ccccc3)C2=O)c1

Standard InChI:  InChI=1S/C17H18N2O3S/c1-12-9-14(23-11-12)10-18-15(20)17(22)7-8-19(16(17)21)13-5-3-2-4-6-13/h2-6,9,11,22H,7-8,10H2,1H3,(H,18,20)/t17-/m0/s1

Standard InChI Key:  ANPHNJXCKYCPNS-KRWDZBQOSA-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: 330.41

Molecular Weight (Monoisotopic): 330.1038

AlogP: 1.84

#Rotatable Bonds: 4

Polar Surface Area: 69.64

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.76

CX Basic pKa:

CX LogP: 1.78

CX LogD: 1.78

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.84

Np Likeness Score: -1.01

References

1. Heinrich T, Seenisamy J, Blume B, Bomke J, Calderini M, Eckert U, Friese-Hamim M, Kohl R, Lehmann M, Leuthner B, Musil D, Rohdich F, Zenke FT..  (2019)  Discovery and Structure-Based Optimization of Next-Generation Reversible Methionine Aminopeptidase-2 (MetAP-2) Inhibitors.,  62  (10): [PMID:30939017] [10.1021/acs.jmedchem.9b00041]

Source

Source(1):

• Scientific Literature