(S)-2-((S)-2-(2-aminoacetamido)-3-methylbutanamido)-N1-((S)-1-((3S,6S,9S,12S,15S)-3-benzyl-9,12-bis(hydroxymethyl)-6-isobutyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclohexadecan-15-ylamino)-1-oxopropan-2-yl)succinamide

ID: ALA4554516

Chembl Id: CHEMBL4554516

PubChem CID: 9832582

Max Phase: Preclinical

Molecular Formula: C38H59N11O12

Molecular Weight: 861.95

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)CN)C(C)C)CNC(=O)[C@H](Cc2ccccc2)NC1=O

Standard InChI:  InChI=1S/C38H59N11O12/c1-18(2)11-22-34(57)44-23(12-21-9-7-6-8-10-21)32(55)41-15-25(35(58)47-27(17-51)37(60)48-26(16-50)36(59)43-22)46-31(54)20(5)42-33(56)24(13-28(40)52)45-38(61)30(19(3)4)49-29(53)14-39/h6-10,18-20,22-27,30,50-51H,11-17,39H2,1-5H3,(H2,40,52)(H,41,55)(H,42,56)(H,43,59)(H,44,57)(H,45,61)(H,46,54)(H,47,58)(H,48,60)(H,49,53)/t20-,22-,23-,24-,25-,26-,27-,30-/m0/s1

Standard InChI Key:  OFYAIKHWMVEMJU-NWHYMTRRSA-N

Alternative Forms

1. Parent:

   

   ALA4554516

   H-Gly-Val-Asn-Ala-Dap(1)-Ser-Ser-Leu-Phe-(1)

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: 861.95

Molecular Weight (Monoisotopic): 861.4345

AlogP: -6.22

#Rotatable Bonds: 17

Polar Surface Area: 371.47

Molecular Species: BASE

HBA: 13

HBD: 13

#RO5 Violations: 3

HBA (Lipinski): 23

HBD (Lipinski): 15

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 10.23

CX Basic pKa: 19.84

CX LogP: -6.30

CX LogD: -6.87

Aromatic Rings: 1

Heavy Atoms: 61

QED Weighted: 0.07

Np Likeness Score: 0.54

References

1. Horswill AR, Gordon CP..  (2020)  Structure-Activity Relationship Studies of Small Molecule Modulators of the Staphylococcal Accessory Gene Regulator.,  63  (6): [PMID:31658413] [10.1021/acs.jmedchem.9b00798]

Source

Source(1):

• Scientific Literature