ID: ALA5204533

Max Phase: Preclinical

Molecular Formula: C51H89N15O12S2

Molecular Weight: 1168.50

Representations

Canonical SMILES:  CC(C)CCSSC[C@@H](N)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O

Standard InChI:  InChI=1S/C51H89N15O12S2/c1-27(2)17-23-79-80-26-32(56)42(69)65-41(30(6)68)51(78)62-35(14-20-54)44(71)61-37-16-22-57-50(77)40(29(5)67)66-47(74)36(15-21-55)59-43(70)33(12-18-52)60-48(75)38(24-28(3)4)63-49(76)39(25-31-10-8-7-9-11-31)64-45(72)34(13-19-53)58-46(37)73/h7-11,27-30,32-41,67-68H,12-26,52-56H2,1-6H3,(H,57,77)(H,58,73)(H,59,70)(H,60,75)(H,61,71)(H,62,78)(H,63,76)(H,64,72)(H,65,69)(H,66,74)/t29-,30-,32-,33+,34+,35+,36+,37+,38+,39-,40+,41+/m1/s1

Standard InChI Key:  NEMKHDOVUYDGRK-GDHUNXLASA-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: 1168.50

Molecular Weight (Monoisotopic): 1167.6257

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. Slingerland CJ, Wesseling CMJ, Innocenti P, Westphal KGC, Masereeuw R, Martin NI..  (2022)  Synthesis and Evaluation of Polymyxins Bearing Reductively Labile Disulfide-Linked Lipids.,  65  (23.0): [PMID:36399613] [10.1021/acs.jmedchem.2c01528]

Source

Source(1):

• Scientific Literature