ID: ALA384253

Max Phase: Preclinical

Molecular Formula: C58H101N17O14S

Molecular Weight: 1292.62

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)CS)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/C58H101N17O14S/c1-31(2)12-10-11-15-45(78)66-37(16-22-59)53(84)75-47(34(6)77)58(89)71-40(19-25-62)50(81)69-41-21-27-65-57(88)46(33(5)76)74-54(85)42(20-26-64-48(79)36(63)30-90)70-49(80)38(17-23-60)68-55(86)43(28-32(3)4)72-56(87)44(29-35-13-8-7-9-14-35)73-51(82)39(18-24-61)67-52(41)83/h7-9,13-14,31-34,36-44,46-47,76-77,90H,10-12,15-30,59-63H2,1-6H3,(H,64,79)(H,65,88)(H,66,78)(H,67,83)(H,68,86)(H,69,81)(H,70,80)(H,71,89)(H,72,87)(H,73,82)(H,74,85)(H,75,84)/t33-,34-,36+,37+,38+,39+,40+,41+,42+,43+,44-,46+,47+/m1/s1

Standard InChI Key:  DFPHRCWZVQDOGV-VNVZGTSJSA-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: 1292.62

Molecular Weight (Monoisotopic): 1291.7435

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