ID: ALA5197025

Max Phase: Preclinical

Molecular Formula: C69H89N19O8

Molecular Weight: 1312.60

Representations

Canonical SMILES:  N=C(N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1

Standard InChI:  InChI=1S/C69H89N19O8/c70-49(35-19-39-79-66(71)72)59(89)83-50(36-20-40-80-67(73)74)60(90)84-51(37-21-41-81-68(75)76)61(91)85-52(38-22-42-82-69(77)78)62(92)86-56(53(43-23-7-1-8-24-43)44-25-9-2-10-26-44)63(93)87-57(54(45-27-11-3-12-28-45)46-29-13-4-14-30-46)64(94)88-58(65(95)96)55(47-31-15-5-16-32-47)48-33-17-6-18-34-48/h1-18,23-34,49-58H,19-22,35-42,70H2,(H,83,89)(H,84,90)(H,85,91)(H,86,92)(H,87,93)(H,88,94)(H,95,96)(H4,71,72,79)(H4,73,74,80)(H4,75,76,81)(H4,77,78,82)/t49-,50-,51-,52-,56-,57-,58-/m0/s1

Standard InChI Key:  DLMRNCHZQBERCN-LMAIDTCZSA-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: 1312.60

Molecular Weight (Monoisotopic): 1311.7142

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Lohan S, Mandal D, Choi W, Konshina AG, Tiwari RK, Efremov RG, Maslennikov I, Parang K..  (2022)  Small Amphiphilic Peptides: Activity Against a Broad Range of Drug-Resistant Bacteria and Structural Insight into Membranolytic Properties.,  65  (1.0): [PMID:34978443] [10.1021/acs.jmedchem.1c01782]

Source

Source(1):

• Scientific Literature