SSLSKL

ID: ALA3407845

Chembl Id: CHEMBL3407845

PubChem CID: 118730407

Max Phase: Preclinical

Molecular Formula: C27H51N7O10

Molecular Weight: 633.74

Molecule Type: Protein

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CO)C(=O)O

Standard InChI:  InChI=1S/C27H51N7O10/c1-14(2)9-18(31-26(42)20(12-36)33-22(38)16(29)11-35)24(40)34-21(13-37)25(41)30-17(7-5-6-8-28)23(39)32-19(27(43)44)10-15(3)4/h14-21,35-37H,5-13,28-29H2,1-4H3,(H,30,41)(H,31,42)(H,32,39)(H,33,38)(H,34,40)(H,43,44)/t16-,17-,18-,19-,20-,21-/m0/s1

Standard InChI Key:  MKYWJIIBKPLFSS-PXQJOHHUSA-N

Alternative Forms

1. Parent:

   

   ALA3407845

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 633.74

Molecular Weight (Monoisotopic): 633.3697

AlogP: -3.98

#Rotatable Bonds: 22

Polar Surface Area: 295.53

Molecular Species: ZWITTERION

HBA: 11

HBD: 11

#RO5 Violations: 3

HBA (Lipinski): 17

HBD (Lipinski): 13

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.66

CX Basic pKa: 10.19

CX LogP: -6.33

CX LogD: -6.67

Aromatic Rings: ┄

Heavy Atoms: 44

QED Weighted: 0.05

Np Likeness Score: 0.37

References

1. Lacombe C, Piesse C, Sagan S, Combadière C, Rosenstein Y, Auvynet C..  (2015)  Pachymodulin, a new functional formyl peptide receptor 2 peptidic ligand isolated from frog skin has Janus-like immunomodulatory capacities.,  58  (3): [PMID:25587631] [10.1021/jm501018q]

Source

Source(1):

• Scientific Literature