ID: ALA444362

Max Phase: Preclinical

Molecular Formula: C64H112N16O14

Molecular Weight: 1329.70

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCC(C)CCCCC(=O)NCC[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/C64H112N16O14/c1-9-39(6)18-14-16-21-51(83)69-33-27-48-60(90)79-53(40(7)81)63(93)70-34-28-47(74-56(86)46(26-32-68)76-64(94)54(41(8)82)80-59(89)43(23-29-65)71-52(84)22-15-13-17-37(2)3)58(88)72-45(25-31-67)57(87)78-50(36-42-19-11-10-12-20-42)62(92)77-49(35-38(4)5)61(91)73-44(24-30-66)55(85)75-48/h10-12,19-20,37-41,43-50,53-54,81-82H,9,13-18,21-36,65-68H2,1-8H3,(H,69,83)(H,70,93)(H,71,84)(H,72,88)(H,73,91)(H,74,86)(H,75,85)(H,76,94)(H,77,92)(H,78,87)(H,79,90)(H,80,89)/t39?,40-,41-,43+,44+,45+,46+,47+,48+,49+,50-,53+,54+/m1/s1

Standard InChI Key:  WXQRESVLQRWYIF-XQJLYSFNSA-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: 1329.70

Molecular Weight (Monoisotopic): 1328.8544

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