ID: ALA411625

Max Phase: Preclinical

Molecular Formula: C57H98N16O15

Molecular Weight: 1247.51

Molecule Type: Small molecule

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](CCNC(=O)CO)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/C57H98N16O15/c1-31(2)12-10-11-15-44(77)64-36(16-22-58)52(83)73-47(34(6)76)57(88)69-39(19-25-61)49(80)67-40-21-27-63-56(87)46(33(5)75)72-53(84)41(20-26-62-45(78)30-74)68-48(79)37(17-23-59)66-54(85)42(28-32(3)4)70-55(86)43(29-35-13-8-7-9-14-35)71-50(81)38(18-24-60)65-51(40)82/h7-9,13-14,31-34,36-43,46-47,74-76H,10-12,15-30,58-61H2,1-6H3,(H,62,78)(H,63,87)(H,64,77)(H,65,82)(H,66,85)(H,67,80)(H,68,79)(H,69,88)(H,70,86)(H,71,81)(H,72,84)(H,73,83)/t33-,34-,36+,37+,38+,39+,40+,41+,42+,43-,46+,47+/m1/s1

Standard InChI Key:  RNQCKCYGEQEOCW-BMDFICIHSA-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: 1247.51

Molecular Weight (Monoisotopic): 1246.7398

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