ID: ALA3393117

Max Phase: Preclinical

Molecular Formula: C63H102N18O19S3

Molecular Weight: 1511.82

Molecule Type: Protein

Representations

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

Standard InChI:  InChI=1S/C63H102N18O19S3/c1-6-31(2)47(57(94)76-42(30-102)62(99)100)77-54(91)38(19-21-46(66)86)70-52(89)37(18-20-45(65)85)72-56(93)43-16-11-24-80(43)61(98)44-17-12-25-81(44)60(97)41(28-82)75-53(90)39(22-26-103-5)71-51(88)36(15-10-23-69-63(67)68)73-58(95)48(32(3)83)79-59(96)49(33(4)84)78-55(92)40(74-50(87)35(64)29-101)27-34-13-8-7-9-14-34/h7-9,13-14,31-33,35-44,47-49,82-84,101-102H,6,10-12,15-30,64H2,1-5H3,(H2,65,85)(H2,66,86)(H,70,89)(H,71,88)(H,72,93)(H,73,95)(H,74,87)(H,75,90)(H,76,94)(H,77,91)(H,78,92)(H,79,96)(H,99,100)(H4,67,68,69)/t31-,32+,33+,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,47-,48-,49-/m0/s1

Standard InChI Key:  LWVCBKYWIGBMEF-HCOPGLORSA-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: 1511.82

Molecular Weight (Monoisotopic): 1510.6731

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