ID: ALA5271395

Max Phase: Preclinical

Molecular Formula: C30H44Br2N10O4

Molecular Weight: 768.56

Representations

Canonical SMILES:  COc1c(Br)cc(C[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCc2ccccc2)cc1Br

Standard InChI:  InChI=1S/C30H44Br2N10O4/c1-46-25-20(31)15-19(16-21(25)32)17-24(42-26(43)22(33)9-5-12-39-29(34)35)28(45)41-23(10-6-13-40-30(36)37)27(44)38-14-11-18-7-3-2-4-8-18/h2-4,7-8,15-16,22-24H,5-6,9-14,17,33H2,1H3,(H,38,44)(H,41,45)(H,42,43)(H4,34,35,39)(H4,36,37,40)/t22-,23-,24-/m0/s1

Standard InChI Key:  QDBQJEIICWWEIN-HJOGWXRNSA-N

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

Properties

Molecular Weight: 768.56

Molecular Weight (Monoisotopic): 766.1914

AlogP: 0.95

#Rotatable Bonds: 19

Polar Surface Area: 246.35

Molecular Species: BASE

HBA: 7

HBD: 10

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 13

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.58

CX Basic pKa: 12.06

CX LogP: 0.39

CX LogD: -4.35

Aromatic Rings: 2

Heavy Atoms: 46

QED Weighted: 0.06

Np Likeness Score: 0.17

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