ID: ALA410412

Max Phase: Preclinical

Molecular Formula: C60H105N17O14S

Molecular Weight: 1320.67

Molecule Type: Small molecule

Representations

Canonical SMILES:  CSCC[C@H](N)C(=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/C60H105N17O14S/c1-33(2)13-11-12-16-47(80)68-39(17-24-61)55(86)77-49(36(6)79)60(91)73-42(20-27-64)52(83)71-43-22-29-67-59(90)48(35(5)78)76-56(87)44(21-28-66-50(81)38(65)23-30-92-7)72-51(82)40(18-25-62)70-57(88)45(31-34(3)4)74-58(89)46(32-37-14-9-8-10-15-37)75-53(84)41(19-26-63)69-54(43)85/h8-10,14-15,33-36,38-46,48-49,78-79H,11-13,16-32,61-65H2,1-7H3,(H,66,81)(H,67,90)(H,68,80)(H,69,85)(H,70,88)(H,71,83)(H,72,82)(H,73,91)(H,74,89)(H,75,84)(H,76,87)(H,77,86)/t35-,36-,38+,39+,40+,41+,42+,43+,44+,45+,46-,48+,49+/m1/s1

Standard InChI Key:  OVOMOGYEUQDCFJ-HFENZBBCSA-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: 1320.67

Molecular Weight (Monoisotopic): 1319.7748

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