ID: ALA5273563

Max Phase: Preclinical

Molecular Formula: C41H62N6O3+2

Molecular Weight: 686.99

Representations

Canonical SMILES:  C[N+](C)(C)CCCC[C@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](N)CCCC[N+](C)(C)C)C(=O)NCCc1ccccc1

Standard InChI:  InChI=1S/C41H60N6O3/c1-46(2,3)29-15-13-21-36(42)39(48)45-38(31-33-23-25-35(26-24-33)34-19-11-8-12-20-34)41(50)44-37(22-14-16-30-47(4,5)6)40(49)43-28-27-32-17-9-7-10-18-32/h7-12,17-20,23-26,36-38H,13-16,21-22,27-31,42H2,1-6H3,(H-2,43,44,45,48,49,50)/p+2/t36-,37-,38-/m0/s1

Standard InChI Key:  VFGNUQAVEBBYLG-QXUSSCGESA-P

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: 686.99

Molecular Weight (Monoisotopic): 686.4872

AlogP: 4.30

#Rotatable Bonds: 21

Polar Surface Area: 113.32

Molecular Species: NEUTRAL

HBA: 4

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.16

CX Basic pKa: 8.14

CX LogP: -3.88

CX LogD: -4.68

Aromatic Rings: 3

Heavy Atoms: 50

QED Weighted: 0.10

Np Likeness Score: 0.09

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