ID: ALA5201332

Max Phase: Preclinical

Molecular Formula: C53H93N15O12

Molecular Weight: 1132.42

Representations

Canonical SMILES:  CC(C)CCCCC[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/C53H93N15O12/c1-29(2)13-9-7-12-16-34(58)44(71)67-43(32(6)70)53(80)64-37(19-24-56)46(73)63-39-21-26-59-52(79)42(31(5)69)68-49(76)38(20-25-57)61-45(72)35(17-22-54)62-50(77)40(27-30(3)4)65-51(78)41(28-33-14-10-8-11-15-33)66-47(74)36(18-23-55)60-48(39)75/h8,10-11,14-15,29-32,34-43,69-70H,7,9,12-13,16-28,54-58H2,1-6H3,(H,59,79)(H,60,75)(H,61,72)(H,62,77)(H,63,73)(H,64,80)(H,65,78)(H,66,74)(H,67,71)(H,68,76)/t31-,32-,34-,35+,36+,37+,38+,39+,40+,41-,42+,43+/m1/s1

Standard InChI Key:  IDWJYDGVQFBVFF-HNXBOBMDSA-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: 1132.42

Molecular Weight (Monoisotopic): 1131.7128

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