N-(6-(3,6-dihydroxy-9H-xanthen-9-yl)hexyl)-5-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamide

ID: ALA3734827

Chembl Id: CHEMBL3734827

PubChem CID: 127035422

Max Phase: Preclinical

Molecular Formula: C29H37N3O5S

Molecular Weight: 539.70

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCCCCCC1c2ccc(O)cc2Oc2cc(O)ccc21

Standard InChI:  InChI=1S/C29H37N3O5S/c33-18-10-12-21-20(22-13-11-19(34)16-25(22)37-24(21)15-18)7-3-1-2-6-14-30-27(35)9-5-4-8-26-28-23(17-38-26)31-29(36)32-28/h10-13,15-16,20,23,26,28,33-34H,1-9,14,17H2,(H,30,35)(H2,31,32,36)/t23-,26-,28-/m0/s1

Standard InChI Key:  RQYFKQLCTSILRP-WSHBGFIESA-N

Alternative Forms

1. Parent:

   

   ALA3734827

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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: 539.70

Molecular Weight (Monoisotopic): 539.2454

AlogP: 5.13

#Rotatable Bonds: 12

Polar Surface Area: 119.92

Molecular Species: NEUTRAL

HBA: 6

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.94

CX Basic pKa: ┄

CX LogP: 4.31

CX LogD: 4.30

Aromatic Rings: 2

Heavy Atoms: 38

QED Weighted: 0.19

Np Likeness Score: 0.07

References

1. Jin J, Cui J, Chaudhary AS, Hsieh YH, Damera K, Zhang H, Yang H, Wang B, Tai PC..  (2015)  Evaluation of small molecule SecA inhibitors against methicillin-resistant Staphylococcus aureus.,  23  (21): [PMID:26432604] [10.1016/j.bmc.2015.09.027]

Source

Source(1):

• Scientific Literature