ID: ALA2372413

Max Phase: Preclinical

Molecular Formula: C64H117N11O12S

Molecular Weight: 1264.77

Molecule Type: Protein

Representations

Canonical SMILES:  CCCC[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@H](SC)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C

Standard InChI:  InChI=1S/C64H117N11O12S/c1-27-28-29-41(16)52(76)51-56(80)68-49(39(12)13)61(85)75(25)64(88-26)63(87)70(20)45(31-35(4)5)55(79)67-48(38(10)11)60(84)69(19)44(30-34(2)3)54(78)65-42(17)53(77)66-43(18)57(81)71(21)46(32-36(6)7)58(82)72(22)47(33-37(8)9)59(83)73(23)50(40(14)15)62(86)74(51)24/h34-52,64,76H,27-33H2,1-26H3,(H,65,78)(H,66,77)(H,67,79)(H,68,80)/t41-,42+,43-,44+,45+,46+,47+,48+,49+,50+,51+,52-,64-/m1/s1

Standard InChI Key:  FPSOUMKPFTYXLL-MMVLRTQDSA-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: 1264.77

Molecular Weight (Monoisotopic): 1263.8604

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:

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QED Weighted:

Np Likeness Score:

References

1. Plouffe D, Brinker A, McNamara C, Henson K, Kato N, Kuhen K, Nagle A, Adrián F, Matzen JT, Anderson P, Nam TG, Gray NS, Chatterjee A, Janes J, Yan SF, Trager R, Caldwell JS, Schultz PG, Zhou Y, Winzeler EA..  (2008)  In silico activity profiling reveals the mechanism of action of antimalarials discovered in a high-throughput screen.,  105  (26): [PMID:18579783] [10.1073/pnas.0802982105]

Source

Source(1):

• Novartis Malaria Screening