ID: ALA5270589

Max Phase: Preclinical

Molecular Formula: C48H71N17O16

Molecular Weight: 1142.20

Representations

Canonical SMILES:  CC(=O)N(O)CCC[C@H](NC(=O)[C@H](CCCN(O)C(C)=O)NC(=O)[C@@H](N)CCCN(O)C(C)=O)C(=O)N[C@@H](CCC(=O)NCCNC(=O)CC[C@@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O)C(=O)O

Standard InChI:  InChI=1S/C48H71N17O16/c1-26(66)63(79)21-5-8-32(49)43(72)56-33(9-6-22-64(80)27(2)67)44(73)57-34(10-7-23-65(81)28(3)68)45(74)59-36(47(77)78)16-18-38(70)53-20-19-52-37(69)17-15-35(46(75)76)58-42(71)29-11-13-31(14-12-29)62(4)25-30-24-54-41-39(55-30)40(50)60-48(51)61-41/h11-14,24,32-36,79-81H,5-10,15-23,25,49H2,1-4H3,(H,52,69)(H,53,70)(H,56,72)(H,57,73)(H,58,71)(H,59,74)(H,75,76)(H,77,78)(H4,50,51,54,60,61)/t32-,33-,34-,35+,36-/m0/s1

Standard InChI Key:  MKSJTOIGGRJAKW-XLIVJYPCSA-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: 1142.20

Molecular Weight (Monoisotopic): 1141.5265

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. Rayner B, Verderosa AD, Ferro V, Blaskovich MAT..  (2023)  Siderophore conjugates to combat antibiotic-resistant bacteria.,  14  (5): [PMID:37252105] [10.1039/d2md00465h]

Source

Source(1):

• Scientific Literature