ID: ALA408522

Max Phase: Preclinical

Molecular Formula: C61H107N21O16

Molecular Weight: 1390.66

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)[C@@H](N)CCC/N=C(/N)N[N+](=O)[O-])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/C61H107N21O16/c1-33(2)13-10-11-17-47(85)71-39(18-24-62)55(91)80-49(36(6)84)60(96)76-42(21-27-65)52(88)74-43-23-30-69-59(95)48(35(5)83)79-56(92)44(22-29-68-50(86)38(66)16-12-28-70-61(67)81-82(97)98)75-51(87)40(19-25-63)73-57(93)45(31-34(3)4)77-58(94)46(32-37-14-8-7-9-15-37)78-53(89)41(20-26-64)72-54(43)90/h7-9,14-15,33-36,38-46,48-49,83-84H,10-13,16-32,62-66H2,1-6H3,(H,68,86)(H,69,95)(H,71,85)(H,72,90)(H,73,93)(H,74,88)(H,75,87)(H,76,96)(H,77,94)(H,78,89)(H,79,92)(H,80,91)(H3,67,70,81)/t35-,36-,38+,39+,40+,41+,42+,43+,44+,45+,46-,48+,49+/m1/s1

Standard InChI Key:  PTODJGKGIXCXQL-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: 1390.66

Molecular Weight (Monoisotopic): 1389.8205

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