ID: ALA2151346

Max Phase: Preclinical

Molecular Formula: C60H51N7O19

Molecular Weight: 1174.10

Molecule Type: Small molecule

Representations

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

Canonical SMILES:  COC(=O)[C@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@H](NC(=O)[C@H](N)c5ccc(O)c(c5)Oc5cc4cc(O)c5C)[C@H](O)c4ccc(cc4)Oc4cc3cc(c4O)Oc3ccc(cc3)[C@H]2O)c2ccc(O)c(c2)-c2c(O)cc(O)cc21

Standard InChI:  InChI=1S/C60H51N7O19/c1-23-37(71)16-28-18-39(23)86-40-17-26(7-14-36(40)70)44(61)54(76)66-49-51(73)24-3-9-31(10-4-24)84-41-19-29-20-42(53(41)75)85-32-11-5-25(6-12-32)52(74)50-59(81)65-48(60(82)83-2)34-21-30(68)22-38(72)43(34)33-15-27(8-13-35(33)69)45(55(77)67-50)62-57(79)47(29)63-56(78)46(28)64-58(49)80/h3-22,44-52,68-75H,61H2,1-2H3,(H,62,79)(H,63,78)(H,64,80)(H,65,81)(H,66,76)(H,67,77)/t44-,45-,46+,47-,48+,49-,50+,51-,52-/m1/s1

Standard InChI Key:  OYQWICYKFCGTRN-CAJRPZEHSA-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: 1174.10

Molecular Weight (Monoisotopic): 1173.3240

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. Sipos A, Máté G, Rőth E, Borbás A, Batta G, Bereczki I, Kéki S, Jóna I, Ostorházi E, Rozgonyi F, Vanderlinden E, Naesens L, Herczegh P..  (2012)  Synthesis of fluorescent ristocetin aglycon derivatives with remarkable antibacterial and antiviral activities.,  58  [PMID:23149298] [10.1016/j.ejmech.2012.10.030]

Source

Source(1):

• Scientific Literature