ID: ALA373375

Max Phase: Preclinical

Molecular Formula: C71H110N22O18

Molecular Weight: 1559.80

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CCCNC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCCNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)[C@@H](C)O)C(C)C)C(=O)N1CCC[C@H]1C(=O)O

Standard InChI:  InChI=1S/C71H110N22O18/c1-36(2)30-51(68(109)93-29-13-18-52(93)69(110)111)91-61(102)45(16-9-27-81-70(75)76)85-55(98)19-12-26-80-67(108)58(37(3)4)92-65(106)50(34-54(73)97)89-64(105)47(31-40-21-23-42(95)24-22-40)86-56(99)20-11-25-79-60(101)49(33-53(72)96)88-62(103)46(17-10-28-82-71(77)78)87-59(100)38(5)84-63(104)48(90-66(107)57(74)39(6)94)32-41-35-83-44-15-8-7-14-43(41)44/h7-8,14-15,21-24,35-39,45-52,57-58,83,94-95H,9-13,16-20,25-34,74H2,1-6H3,(H2,72,96)(H2,73,97)(H,79,101)(H,80,108)(H,84,104)(H,85,98)(H,86,99)(H,87,100)(H,88,103)(H,89,105)(H,90,107)(H,91,102)(H,92,106)(H,110,111)(H4,75,76,81)(H4,77,78,82)/t38-,39+,45-,46-,47-,48-,49-,50-,51-,52-,57-,58-/m0/s1

Standard InChI Key:  QMVYLLIDVZPNEB-XOHJCDEVSA-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: 1559.80

Molecular Weight (Monoisotopic): 1558.8368

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. Vila-Perelló M, Tognon S, Sánchez-Vallet A, García-Olmedo F, Molina A, Andreu D..  (2006)  A minimalist design approach to antimicrobial agents based on a thionin template.,  49  (2): [PMID:16420028] [10.1021/jm050882i]

Source

Source(1):

• Scientific Literature