(S,2R,2'R)-N,N'-((5S,15S)-8-carbamoyl-6,14-dioxo-2,18-dithia-7,13-diazanonadecane-5,15-diyl)bis(6-amino-2-((S)-2,6-diaminohexanamido)hexanamide)

ID: ALA4450092

Chembl Id: CHEMBL4450092

PubChem CID: 155521360

Max Phase: Preclinical

Molecular Formula: C40H81N13O7S2

Molecular Weight: 920.31

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CSCC[C@H](NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)NCCCCC(NC(=O)[C@H](CCSC)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(N)=O

Standard InChI:  InChI=1S/C40H81N13O7S2/c1-61-25-18-32(52-38(58)30(16-5-10-22-43)50-35(55)27(45)13-3-8-20-41)37(57)48-24-12-7-15-29(34(47)54)49-40(60)33(19-26-62-2)53-39(59)31(17-6-11-23-44)51-36(56)28(46)14-4-9-21-42/h27-33H,3-26,41-46H2,1-2H3,(H2,47,54)(H,48,57)(H,49,60)(H,50,55)(H,51,56)(H,52,58)(H,53,59)/t27-,28-,29?,30+,31+,32-,33-/m0/s1

Standard InChI Key:  UWNXKLYZOATYQW-FKOPQKPUSA-N

Alternative Forms

1. Parent:

   

   ALA4450092

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 920.31

Molecular Weight (Monoisotopic): 919.5823

AlogP: -2.14

#Rotatable Bonds: 39

Polar Surface Area: 373.81

Molecular Species: BASE

HBA: 15

HBD: 13

#RO5 Violations: 3

HBA (Lipinski): 20

HBD (Lipinski): 20

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.96

CX Basic pKa: 10.79

CX LogP: -3.96

CX LogD: -16.00

Aromatic Rings: ┄

Heavy Atoms: 62

QED Weighted: 0.03

Np Likeness Score: -0.06

References

1. Singh J, Shukla SP, Desai TJ, Udugamasooriya DG..  (2016)  Identification of the minimum pharmacophore of lipid-phosphatidylserine (PS) binding peptide-peptoid hybrid PPS1D1.,  24  (18): [PMID:27485601] [10.1016/j.bmc.2016.07.045]

Source

Source(1):

• Scientific Literature