ID: ALA3196742

Max Phase: Preclinical

Molecular Formula: C25H44ClN5O6

Molecular Weight: 509.65

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)N[C@@H](CCCCN)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.Cl

Standard InChI:  InChI=1S/C25H43N5O6.ClH/c1-15(2)13-17(23(34)36-25(6,7)8)30-21(32)19-18(27-14-28-19)20(31)29-16(11-9-10-12-26)22(33)35-24(3,4)5;/h14-17H,9-13,26H2,1-8H3,(H,27,28)(H,29,31)(H,30,32);1H/t16-,17-;/m0./s1

Standard InChI Key:  PFINALYKYBVVHK-QJHJCNPRSA-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

Properties

Molecular Weight: 509.65

Molecular Weight (Monoisotopic): 509.3213

AlogP: 2.47

#Rotatable Bonds: 12

Polar Surface Area: 165.50

Molecular Species: BASE

HBA: 8

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.14

CX Basic pKa: 10.24

CX LogP: 0.85

CX LogD: -0.69

Aromatic Rings: 1

Heavy Atoms: 36

QED Weighted: 0.25

Np Likeness Score: -0.20

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays