SID50106622

ID: ALA1437754

Chembl Id: CHEMBL1437754

PubChem CID: 24867510

Max Phase: Preclinical

Molecular Formula: C24H29N3O6

Molecular Weight: 339.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC(CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1.O=C(O)/C=C\C(=O)O

Standard InChI:  InChI=1S/C20H25N3O2.C4H4O4/c1-3-14(11-24)22-20(25)13-7-16-15-5-4-6-17-19(15)12(9-21-17)8-18(16)23(2)10-13;5-3(6)1-2-4(7)8/h4-7,9,13-14,18,21,24H,3,8,10-11H2,1-2H3,(H,22,25);1-2H,(H,5,6)(H,7,8)/b;2-1-/t13-,14?,18-;/m1./s1

Standard InChI Key:  NOFOWWRHEPHDCY-YFPBFOJOSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 339.44

Molecular Weight (Monoisotopic): 339.1947

AlogP: 1.92

#Rotatable Bonds: 4

Polar Surface Area: 68.36

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.93

CX LogP: 1.59

CX LogD: 0.95

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.80

Np Likeness Score: 0.91

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays