SID92763666

ID: ALA1712456

Chembl Id: CHEMBL1712456

PubChem CID: 45280953

Max Phase: Preclinical

Molecular Formula: C38H55N5O2S2

Molecular Weight: 678.03

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)C[C@@H](CN1CCCC1CN1C(=S)NC[C@@H]1Cc1ccc(O)cc1)N1C[C@H](Cc2ccc(O)cc2)N(CC2CCCCC2)C1=S

Standard InChI:  InChI=1S/C38H55N5O2S2/c1-27(2)19-33(24-40-18-6-9-31(40)25-41-32(22-39-37(41)46)20-28-10-14-35(44)15-11-28)43-26-34(21-29-12-16-36(45)17-13-29)42(38(43)47)23-30-7-4-3-5-8-30/h10-17,27,30-34,44-45H,3-9,18-26H2,1-2H3,(H,39,46)/t31?,32-,33-,34-/m0/s1

Standard InChI Key:  GMAGJOWBPJKTNU-GSSGUZCNSA-N

Alternative Forms

1. Parent:

   

   ALA1712456

   (4S)-3-(cyclohexylmethyl)-4-[(4-hydroxyphenyl)methyl]-1-[(2S)-1-[2-[[(5S)-5-[(4-hydroxyphenyl)methyl]-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-4-methylpentan-2-yl]imidazolidine-2-thione

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: 678.03

Molecular Weight (Monoisotopic): 677.3797

AlogP: 6.17

#Rotatable Bonds: 13

Polar Surface Area: 65.45

Molecular Species: BASE

HBA: 5

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.36

CX Basic pKa: 8.81

CX LogP: 7.36

CX LogD: 6.27

Aromatic Rings: 2

Heavy Atoms: 47

QED Weighted: 0.22

Np Likeness Score: -0.32

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays