(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-oxa-4,7,10,13-tetraazacyclohexadecan-15-ylamino)-1-oxopropan-2-yl)succinamide

ID: ALA4518791

Chembl Id: CHEMBL4518791

PubChem CID: 9811354

Max Phase: Preclinical

Molecular Formula: C38H58N10O13

Molecular Weight: 862.94

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)COC(=O)[C@H](Cc2ccccc2)NC1=O

Standard InChI:  InChI=1S/C38H58N10O13/c1-18(2)11-22-33(55)44-24(12-21-9-7-6-8-10-21)38(60)61-17-27(36(58)46-26(16-50)35(57)45-25(15-49)34(56)42-22)47-31(53)20(5)41-32(54)23(13-28(40)51)43-37(59)30(19(3)4)48-29(52)14-39/h6-10,18-20,22-27,30,49-50H,11-17,39H2,1-5H3,(H2,40,51)(H,41,54)(H,42,56)(H,43,59)(H,44,55)(H,45,57)(H,46,58)(H,47,53)(H,48,52)/t20-,22-,23-,24-,25-,26-,27-,30-/m0/s1

Standard InChI Key:  KIYVRUHNLZFEEU-NWHYMTRRSA-N

Alternative Forms

1. Parent:

   

   ALA4518791

   H-Gly-Val-Asn-Ala-Ser(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: 862.94

Molecular Weight (Monoisotopic): 862.4185

AlogP: -5.80

#Rotatable Bonds: 17

Polar Surface Area: 368.67

Molecular Species: BASE

HBA: 14

HBD: 12

#RO5 Violations: 3

HBA (Lipinski): 23

HBD (Lipinski): 14

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 10.13

CX Basic pKa: 19.76

CX LogP: -5.57

CX LogD: -6.14

Aromatic Rings: 1

Heavy Atoms: 61

QED Weighted: 0.06

Np Likeness Score: 0.53

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