ID: ALA5268393

Max Phase: Preclinical

Molecular Formula: C61H45Cl6N7O15

Molecular Weight: 1328.78

Representations

Canonical SMILES:  CN1C(=O)[C@@H](c2cc(Cl)c(O)c(Cl)c2)NC(=O)[C@@H]2NC(=O)[C@@H](c3cc(Cl)c(O)c(Cl)c3)NC(=O)[C@H](NC(=O)C(=O)c3cc(Cl)c(O)c(Cl)c3)Cc3cc4ccc(cc4[nH]3)-c3cc2cc(c3O)Oc2ccc(cc2)C[C@H]1C(=O)N[C@@H](C(=O)O)c1ccc(O)cc1

Standard InChI:  InChI=1S/C61H45Cl6N7O15/c1-74-44(56(82)73-49(61(87)88)25-6-8-33(75)9-7-25)12-24-2-10-34(11-3-24)89-45-22-28-14-35(51(45)77)26-4-5-27-13-32(68-42(27)21-26)23-43(69-59(85)50(76)31-19-40(66)54(80)41(67)20-31)55(81)70-47(29-15-36(62)52(78)37(63)16-29)57(83)71-46(28)58(84)72-48(60(74)86)30-17-38(64)53(79)39(65)18-30/h2-11,13-22,43-44,46-49,68,75,77-80H,12,23H2,1H3,(H,69,85)(H,70,81)(H,71,83)(H,72,84)(H,73,82)(H,87,88)/t43-,44+,46-,47-,48-,49-/m1/s1

Standard InChI Key:  XOIMFBLBDPZGLR-OTLJHNKQSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1328.78

Molecular Weight (Monoisotopic): 1325.1105

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. Rana P, Ghouse SM, Akunuri R, Madhavi YV, Chopra S, Nanduri S..  (2020)  FabI (enoyl acyl carrier protein reductase) - A potential broad spectrum therapeutic target and its inhibitors.,  208  [PMID:32883635] [10.1016/j.ejmech.2020.112757]

Source

Source(1):

• Scientific Literature