ID: ALA102508

Max Phase: Preclinical

Molecular Formula: C16H26N4O3S

Molecular Weight: 354.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C[C@@]1(NC(=O)[C@@H]2CCCN2)C[C@H]2SC[C@H](C(N)=O)N2C1=O

Standard InChI:  InChI=1S/C16H26N4O3S/c1-9(2)6-16(19-14(22)10-4-3-5-18-10)7-12-20(15(16)23)11(8-24-12)13(17)21/h9-12,18H,3-8H2,1-2H3,(H2,17,21)(H,19,22)/t10-,11+,12+,16+/m0/s1

Standard InChI Key:  KHPHYWSZYWQXRD-XSUJLISDSA-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: 354.48

Molecular Weight (Monoisotopic): 354.1726

AlogP: -0.20

#Rotatable Bonds: 5

Polar Surface Area: 104.53

Molecular Species: BASE

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.31

CX Basic pKa: 9.50

CX LogP: -0.12

CX LogD: -2.20

Aromatic Rings: 0

Heavy Atoms: 24

QED Weighted: 0.63

Np Likeness Score: -0.02

References

1. Khalil EM, Pradhan A, Ojala WH, Gleason WB, Mishra RK, Johnson RL..  (1999)  Synthesis and dopamine receptor modulating activity of substituted bicyclic thiazolidine lactam peptidomimetics of L-prolyl-L-leucyl-glycinamide.,  42  (15): [PMID:10425107] [10.1021/jm990140n]

2. Dolbeare K, Pontoriero GF, Gupta SK, Mishra RK, Johnson RL..  (2003)  Synthesis and dopamine receptor modulating activity of 3-substituted gamma-lactam peptidomimetics of L-prolyl-L-leucyl-glycinamide.,  46  (5): [PMID:12593653] [10.1021/jm020441o]

Source

Source(1):

• Scientific Literature