ID: ALA4851353

Max Phase: Preclinical

Molecular Formula: C60H103N17O14

Molecular Weight: 1286.59

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(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]1CCCN1

Standard InChI:  InChI=1S/C60H103N17O14/c1-33(2)13-10-11-17-47(79)68-38(18-24-61)54(84)77-49(36(6)91-60(90)44-16-12-29-66-44)59(89)73-41(21-27-64)51(81)72-43-23-30-67-58(88)48(35(5)78)76-55(85)42(22-28-65)70-50(80)39(19-25-62)71-56(86)45(31-34(3)4)74-57(87)46(32-37-14-8-7-9-15-37)75-52(82)40(20-26-63)69-53(43)83/h7-9,14-15,33-36,38-46,48-49,66,78H,10-13,16-32,61-65H2,1-6H3,(H,67,88)(H,68,79)(H,69,83)(H,70,80)(H,71,86)(H,72,81)(H,73,89)(H,74,87)(H,75,82)(H,76,85)(H,77,84)/t35-,36-,38+,39+,40+,41+,42+,43+,44+,45+,46-,48+,49+/m1/s1

Standard InChI Key:  ZFGCSVCQBFCFMM-HFENZBBCSA-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: 1286.59

Molecular Weight (Monoisotopic): 1285.7870

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