ID: ALA2370469

Max Phase: Preclinical

Molecular Formula: C69H114N18O16

Molecular Weight: 1451.78

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)CCCCC(=O)N[C@@H](CCNC(=O)[C@@H](N)C[C@H](CCN)C(=O)OCc1ccccc1)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](CCN)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/C69H114N18O16/c1-39(2)15-13-14-20-55(90)78-51(26-33-76-58(91)46(75)37-45(21-28-70)69(102)103-38-44-18-11-8-12-19-44)64(97)87-57(42(6)89)68(101)83-49(24-31-73)60(93)82-52-27-34-77-67(100)56(41(5)88)86-63(96)50(25-32-74)80-59(92)47(22-29-71)81-65(98)53(35-40(3)4)84-66(99)54(36-43-16-9-7-10-17-43)85-61(94)48(23-30-72)79-62(52)95/h7-12,16-19,39-42,45-54,56-57,88-89H,13-15,20-38,70-75H2,1-6H3,(H,76,91)(H,77,100)(H,78,90)(H,79,95)(H,80,92)(H,81,98)(H,82,93)(H,83,101)(H,84,99)(H,85,94)(H,86,96)(H,87,97)/t41-,42-,45+,46+,47+,48+,49+,50-,51+,52+,53+,54-,56+,57+/m1/s1

Standard InChI Key:  PARZQVIIHRWBLV-XDHGWRPRSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1451.78

Molecular Weight (Monoisotopic): 1450.8660

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