ID: ALA408523

Max Phase: Preclinical

Molecular Formula: C61H108N20O14

Molecular Weight: 1345.66

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)CCCN=C(N)N)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/C61H108N20O14/c1-33(2)13-10-11-17-47(84)72-39(18-24-62)55(90)81-49(36(6)83)60(95)77-42(21-27-65)52(87)75-43-23-30-70-59(94)48(35(5)82)80-56(91)44(22-29-69-50(85)38(66)16-12-28-71-61(67)68)76-51(86)40(19-25-63)74-57(92)45(31-34(3)4)78-58(93)46(32-37-14-8-7-9-15-37)79-53(88)41(20-26-64)73-54(43)89/h7-9,14-15,33-36,38-46,48-49,82-83H,10-13,16-32,62-66H2,1-6H3,(H,69,85)(H,70,94)(H,72,84)(H,73,89)(H,74,92)(H,75,87)(H,76,86)(H,77,95)(H,78,93)(H,79,88)(H,80,91)(H,81,90)(H4,67,68,71)/t35-,36-,38+,39+,40+,41+,42+,43+,44+,45+,46-,48+,49+/m1/s1

Standard InChI Key:  ZAAXOJZJOZBYCJ-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: 1345.66

Molecular Weight (Monoisotopic): 1344.8354

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