ID: ALA507048

Max Phase: Preclinical

Molecular Formula: C45H85N13O10

Molecular Weight: 968.26

Molecule Type: Protein

Representations

Synonyms (1): Colimycin
Synonyms from Alternative Forms(1):

Canonical SMILES:  CCC(C)CCCCC(=O)NCC[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H]([C@@H](C)O)NC1=O

Standard InChI:  InChI=1S/C45H85N13O10/c1-8-27(6)11-9-10-12-36(60)50-22-17-33-42(65)58-37(28(7)59)45(68)55-32(16-21-49)39(62)51-29(13-18-46)38(61)52-30(14-19-47)40(63)56-34(23-25(2)3)43(66)53-31(15-20-48)41(64)57-35(24-26(4)5)44(67)54-33/h25-35,37,59H,8-24,46-49H2,1-7H3,(H,50,60)(H,51,62)(H,52,61)(H,53,66)(H,54,67)(H,55,68)(H,56,63)(H,57,64)(H,58,65)/t27?,28-,29+,30+,31+,32+,33+,34+,35+,37+/m1/s1

Standard InChI Key:  RPABDKTXMKOGKI-OYTUFZPASA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 968.26

Molecular Weight (Monoisotopic): 967.6542

AlogP: -3.14

#Rotatable Bonds: 22

Polar Surface Area: 386.21

Molecular Species: BASE

HBA: 14

HBD: 14

#RO5 Violations: 3

HBA (Lipinski): 23

HBD (Lipinski): 18

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.71

CX Basic pKa: 10.15

CX LogP: -4.85

CX LogD: -13.23

Aromatic Rings: 0

Heavy Atoms: 68

QED Weighted: 0.05

Np Likeness Score: 0.55

References

1. Daikos GL, Kosmidis C, Tassios PT, Petrikkos G, Vasilakopoulou A, Psychogiou M, Stefanou I, Avlami A, Katsilambros N..  (2007)  Enterobacteriaceae bloodstream infections: presence of integrons, risk factors, and outcome.,  51  (7): [PMID:17452479] [10.1128/aac.00044-07]

Source

Source(1):

• Scientific Literature