ID: ALA3393120

Max Phase: Preclinical

Molecular Formula: C115H175N27O25S

Molecular Weight: 2367.90

Molecule Type: Protein

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O

Standard InChI:  InChI=1S/C115H175N27O25S/c1-13-69(10)95(112(164)138-82(53-66(4)5)103(155)131-80(114(166)167)41-27-29-48-117)141-107(159)87(59-75-60-121-64-124-75)135-101(153)79(46-51-168-12)130-98(150)77(42-30-49-122-115(119)120)129-108(160)89(62-143)126-92(145)61-123-97(149)83(55-71-32-18-14-19-33-71)132-99(151)76(40-26-28-47-116)128-109(161)90(63-144)140-106(158)86(58-74-38-24-17-25-39-74)134-104(156)81(52-65(2)3)136-110(162)91-43-31-50-142(91)113(165)88(54-67(6)7)139-105(157)85(57-73-36-22-16-23-37-73)133-100(152)78(44-45-93(146)147)127-96(148)70(11)125-102(154)84(56-72-34-20-15-21-35-72)137-111(163)94(118)68(8)9/h14-25,32-39,60,64-70,76-91,94-95,143-144H,13,26-31,40-59,61-63,116-118H2,1-12H3,(H,121,124)(H,123,149)(H,125,154)(H,126,145)(H,127,148)(H,128,161)(H,129,160)(H,130,150)(H,131,155)(H,132,151)(H,133,152)(H,134,156)(H,135,153)(H,136,162)(H,137,163)(H,138,164)(H,139,157)(H,140,158)(H,141,159)(H,146,147)(H,166,167)(H4,119,120,122)/t69-,70-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,94-,95-/m0/s1

Standard InChI Key:  OWJJBQYIPYVYTR-NSOBERRGSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 2367.90

Molecular Weight (Monoisotopic): 2366.2973

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. Ge X, MacRaild CA, Devine SM, Debono CO, Wang G, Scammells PJ, Scanlon MJ, Anders RF, Foley M, Norton RS..  (2014)  Ligand-induced conformational change of Plasmodium falciparum AMA1 detected using 19F NMR.,  57  (15): [PMID:25068708] [10.1021/jm500390g]

Source

Source(1):

• Scientific Literature