ID: ALA384952

Max Phase: Preclinical

Molecular Formula: C57H100N16O13

Molecular Weight: 1217.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCNCC[C@@H]1NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)CCCCC(C)C)[C@@H](C)O)CCNC(=O)[C@H]([C@@H](C)O)NC1=O

Standard InChI:  InChI=1S/C57H100N16O13/c1-8-62-28-22-41-53(82)72-46(34(6)74)56(85)63-29-23-42(68-49(78)40(21-27-61)69-57(86)47(35(7)75)73-52(81)37(18-24-58)64-45(76)17-13-12-14-32(2)3)51(80)65-39(20-26-60)50(79)71-44(31-36-15-10-9-11-16-36)55(84)70-43(30-33(4)5)54(83)66-38(19-25-59)48(77)67-41/h9-11,15-16,32-35,37-44,46-47,62,74-75H,8,12-14,17-31,58-61H2,1-7H3,(H,63,85)(H,64,76)(H,65,80)(H,66,83)(H,67,77)(H,68,78)(H,69,86)(H,70,84)(H,71,79)(H,72,82)(H,73,81)/t34-,35-,37+,38+,39+,40+,41+,42+,43+,44-,46+,47+/m1/s1

Standard InChI Key:  HHWPOJOSVYHATI-LHCJDOGCSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1217.53

Molecular Weight (Monoisotopic): 1216.7656

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. Weinstein J, Afonso A, Moss E, Miller GH..  (1998)  Selective chemical modifications of polymyxin B.,  8  (23): [PMID:9873740] [10.1016/s0960-894x(98)00612-x]

Source

Source(1):

• Scientific Literature