ID: ALA442496

Max Phase: Preclinical

Molecular Formula: C63H111N17O14

Molecular Weight: 1330.69

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCC(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/C63H111N17O14/c1-8-9-10-14-20-41(68)53(84)69-32-26-47-59(90)79-51(38(6)81)62(93)70-33-27-46(74-55(86)45(25-31-67)76-63(94)52(39(7)82)80-58(89)42(22-28-64)71-50(83)21-16-15-17-36(2)3)57(88)72-44(24-30-66)56(87)78-49(35-40-18-12-11-13-19-40)61(92)77-48(34-37(4)5)60(91)73-43(23-29-65)54(85)75-47/h11-13,18-19,36-39,41-49,51-52,81-82H,8-10,14-17,20-35,64-68H2,1-7H3,(H,69,84)(H,70,93)(H,71,83)(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)/t38-,39-,41?,42+,43+,44+,45+,46+,47+,48+,49-,51+,52+/m1/s1

Standard InChI Key:  UUYKHONAYUKPFS-SHMATJBLSA-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: 1330.69

Molecular Weight (Monoisotopic): 1329.8496

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