ID: ALA4744132

Max Phase: Preclinical

Molecular Formula: C69H101N17O24

Molecular Weight: 1552.66

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]1CNC(=O)[C@H]2CCCN2C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCN)NC(=O)[C@H]2CCCCN2C1=O

Standard InChI:  InChI=1S/C69H101N17O24/c1-3-4-5-6-7-8-9-21-52(89)76-42(27-37-32-72-39-17-11-10-16-38(37)39)62(103)81-43(28-51(71)88)63(104)83-46(31-57(97)98)64(105)84-47-33-73-66(107)49-20-15-26-86(49)68(109)41(22-23-54(91)92)79-65(106)48(35-87)77-53(90)34-74-59(100)44(29-55(93)94)80-58(99)36(2)75-61(102)45(30-56(95)96)82-60(101)40(18-14-24-70)78-67(108)50-19-12-13-25-85(50)69(47)110/h10-11,16-17,32,36,40-50,72,87H,3-9,12-15,18-31,33-35,70H2,1-2H3,(H2,71,88)(H,73,107)(H,74,100)(H,75,102)(H,76,89)(H,77,90)(H,78,108)(H,79,106)(H,80,99)(H,81,103)(H,82,101)(H,83,104)(H,84,105)(H,91,92)(H,93,94)(H,95,96)(H,97,98)/t36-,40+,41+,42+,43-,44+,45+,46+,47+,48-,49-,50-/m1/s1

Standard InChI Key:  PDAFNSHUYDWOTR-DVSJMGSUSA-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: 1552.66

Molecular Weight (Monoisotopic): 1551.7205

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. Kleijn LH,Oppedijk SF,'t Hart P,van Harten RM,Martin-Visscher LA,Kemmink J,Breukink E,Martin NI.  (2016)  Total Synthesis of Laspartomycin C and Characterization of Its Antibacterial Mechanism of Action.,  59  (7): [PMID:26967152] [10.1021/acs.jmedchem.6b00219]

Source

Source(1):

• Scientific Literature