ID: ALA3414640

Max Phase: Preclinical

Molecular Formula: C54H82N16O14

Molecular Weight: 1179.35

Molecule Type: Small molecule

Representations

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

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: 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