ID: ALA414493

Max Phase: Preclinical

Molecular Formula: C57H99N17O14

Molecular Weight: 1246.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)CCCCC(=O)N[C@@H](CCNC(=O)CN)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)O

Standard InChI:  InChI=1S/C57H99N17O14/c1-31(2)12-10-11-15-44(77)65-40(20-26-63-45(78)30-62)53(84)74-47(34(6)76)57(88)70-38(18-24-60)49(80)69-41-21-27-64-56(87)46(33(5)75)73-52(83)39(19-25-61)67-48(79)36(16-22-58)68-54(85)42(28-32(3)4)71-55(86)43(29-35-13-8-7-9-14-35)72-50(81)37(17-23-59)66-51(41)82/h7-9,13-14,31-34,36-43,46-47,75-76H,10-12,15-30,58-62H2,1-6H3,(H,63,78)(H,64,87)(H,65,77)(H,66,82)(H,67,79)(H,68,85)(H,69,80)(H,70,88)(H,71,86)(H,72,81)(H,73,83)(H,74,84)/t33-,34-,36+,37+,38+,39-,40+,41+,42+,43-,46+,47+/m1/s1

Standard InChI Key:  SORJVWRWCILHCL-CPBGNOMPSA-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: 1246.52

Molecular Weight (Monoisotopic): 1245.7557

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