ID: ALA5274056

Max Phase: Preclinical

Molecular Formula: C43H66N9O17P

Molecular Weight: 1012.02

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C)P(=O)(O)CCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(N)=O

Standard InChI:  InChI=1S/C43H66N9O17P/c1-22(2)20-31(51-38(62)23(3)46-39(63)27(44)21-25-7-9-26(53)10-8-25)43(67)52-18-5-6-32(52)42(66)50-30(13-16-36(59)60)40(64)47-24(4)70(68,69)19-17-33(54)48-29(12-15-35(57)58)41(65)49-28(37(45)61)11-14-34(55)56/h7-10,22-24,27-32,53H,5-6,11-21,44H2,1-4H3,(H2,45,61)(H,46,63)(H,47,64)(H,48,54)(H,49,65)(H,50,66)(H,51,62)(H,55,56)(H,57,58)(H,59,60)(H,68,69)/t23-,24-,27-,28-,29-,30-,31-,32-/m0/s1

Standard InChI Key:  PWXSKEVVKUBSDZ-YLUGYNJDSA-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: 1012.02

Molecular Weight (Monoisotopic): 1011.4314

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. Sapra R, Rajora AK, Kumar P, Maurya GP, Pant N, Haridas V..  (2021)  Chemical Biology of Sortase A Inhibition: A Gateway to Anti-infective Therapeutic Agents.,  64  (18.0): [PMID:34516107] [10.1021/acs.jmedchem.1c00386]

Source

Source(1):

• Scientific Literature