(S)-2,6-diamino-N-((S)-1-(((S)-6-amino-1-((3,5-dibromo-4-methoxyphenethyl)amino)-1-oxohexan-2-yl)amino)-3-(3,5-dibromo-4-methoxyphenyl)-1-oxopropan-2-yl)hexanamide

ID: ALA5284306

Chembl Id: CHEMBL5284306

Max Phase: Preclinical

Molecular Formula: C31H44Br4N6O5

Molecular Weight: 900.35

Names and Identifiers

Canonical SMILES:  COc1c(Br)cc(CCNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cc(Br)c(OC)c(Br)c2)NC(=O)[C@@H](N)CCCCN)cc1Br

Standard InChI:  InChI=1S/C31H44Br4N6O5/c1-45-27-20(32)13-18(14-21(27)33)9-12-39-30(43)25(8-4-6-11-37)40-31(44)26(41-29(42)24(38)7-3-5-10-36)17-19-15-22(34)28(46-2)23(35)16-19/h13-16,24-26H,3-12,17,36-38H2,1-2H3,(H,39,43)(H,40,44)(H,41,42)/t24-,25-,26-/m0/s1

Standard InChI Key:  DPLMPLRDHVEBDV-GSDHBNRESA-N

Alternative Forms

1. Parent:

   

   ALA5284306

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 900.35

Molecular Weight (Monoisotopic): 896.0107

AlogP: 4.21

#Rotatable Bonds: 20

Polar Surface Area: 183.82

Molecular Species: BASE

HBA: 8

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.36

CX Basic pKa: 10.46

CX LogP: 3.66

CX LogD: -2.08

Aromatic Rings: 2

Heavy Atoms: 46

QED Weighted: 0.11

Np Likeness Score: 0.24

References

1. Craig AJ, Ermolovich Y, Cameron A, Rodler A, Wang H, Hawkes JA, Hubert M, Björkling F, Molchanova N, Brimble MA, Moodie LWK, Svenson J..  (2023)  Antimicrobial Peptides Incorporating Halogenated Marine-Derived Amino Acid Substituents.,  14  (6): [PMID:37312845] [10.1021/acsmedchemlett.3c00093]

Source

Source(1):

• Scientific Literature