ID: ALA4874699

Max Phase: Preclinical

Molecular Formula: C61H106N18O15

Molecular Weight: 1331.63

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)CCCCC(=O)N[C@@H](CCN)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)OC(=O)[C@@H](N)CCC(N)=O

Standard InChI:  InChI=1S/C61H106N18O15/c1-7-34(4)13-11-12-16-48(82)70-39(19-25-62)55(87)79-50(36(6)94-61(93)38(67)17-18-47(68)81)60(92)75-42(22-28-65)52(84)74-44-24-30-69-59(91)49(35(5)80)78-56(88)43(23-29-66)72-51(83)40(20-26-63)73-57(89)45(31-33(2)3)76-58(90)46(32-37-14-9-8-10-15-37)77-53(85)41(21-27-64)71-54(44)86/h8-10,14-15,33-36,38-46,49-50,80H,7,11-13,16-32,62-67H2,1-6H3,(H2,68,81)(H,69,91)(H,70,82)(H,71,86)(H,72,83)(H,73,89)(H,74,84)(H,75,92)(H,76,90)(H,77,85)(H,78,88)(H,79,87)/t34-,35+,36-,38-,39-,40-,41-,42-,43-,44-,45-,46+,49-,50-/m0/s1

Standard InChI Key:  UPZVFCJFEJGVSF-PKONEQLISA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1331.63

Molecular Weight (Monoisotopic): 1330.8085

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. Li J, Guan D, Chen F, Shi W, Lan L, Huang W..  (2021)  Total and Semisyntheses of Polymyxin Analogues with 2-Thr or 10-Thr Modifications to Decipher the Structure-Activity Relationship and Improve the Antibacterial Activity.,  64  (9.0): [PMID:33909428] [10.1021/acs.jmedchem.0c02217]

Source

Source(1):

• Scientific Literature