Dimethyl 2,2'-((2,2'-((2,2'-((1-Hydroxy-7-methoxy-2,8-bis(3-methylbut-2-en-1-yl)-9-oxo-9H-xanthene-3,6-diyl)bis(oxy))bis-(acetyl))bis(azanediyl))bis(5-guanidinopentanoyl))bis-(azanediyl))bis(5-guanidinopentanoate)

ID: ALA3414640

Chembl Id: CHEMBL3414640

PubChem CID: 71515694

Max Phase: Preclinical

Molecular Formula: C54H82N16O14

Molecular Weight: 1179.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)COc1cc2oc3cc(OCC(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)OC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C

Standard InChI:  InChI=1S/C54H82N16O14/c1-28(2)16-18-30-36(82-26-40(71)67-32(12-8-20-63-51(55)56)47(75)69-34(49(77)80-6)14-10-22-65-53(59)60)24-38-43(44(30)73)45(74)42-31(19-17-29(3)4)46(79-5)39(25-37(42)84-38)83-27-41(72)68-33(13-9-21-64-52(57)58)48(76)70-35(50(78)81-7)15-11-23-66-54(61)62/h16-17,24-25,32-35,73H,8-15,18-23,26-27H2,1-7H3,(H,67,71)(H,68,72)(H,69,75)(H,70,76)(H4,55,56,63)(H4,57,58,64)(H4,59,60,65)(H4,61,62,66)

Standard InChI Key:  CWSPRVJPZIWMRN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3414640

   Methyl 5-(diaminomethylideneamino)-2-[[5-(diaminomethylideneamino)-2-[[2-[6-[2-[[5-(diaminomethylideneamino)-1-[[5-(diaminomethylideneamino)-1-methoxy-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-e

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

Calculated Properties

Molecular Weight: 1179.35

Molecular Weight (Monoisotopic): 1178.6196

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. Koh JJ, Lin S, Aung TT, Lim F, Zou H, Bai Y, Li J, Lin H, Pang LM, Koh WL, Salleh SM, Lakshminarayanan R, Zhou L, Qiu S, Pervushin K, Verma C, Tan DT, Cao D, Liu S, Beuerman RW..  (2015)  Amino acid modified xanthone derivatives: novel, highly promising membrane-active antimicrobials for multidrug-resistant Gram-positive bacterial infections.,  58  (2): [PMID:25474410] [10.1021/jm501285x]

Source

Source(1):

• Scientific Literature