ID: ALA4091136

Max Phase: Preclinical

Molecular Formula: C71H103N21O21S

Molecular Weight: 1618.80

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)CN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)O

Standard InChI:  InChI=1S/C71H103N21O21S/c1-5-37(4)59(71(113)89-47(23-39-14-16-42(94)17-15-39)65(107)83-45(21-36(2)3)63(105)87-50(26-54(74)95)60(102)78-31-58(100)101)92-69(111)52(32-93)90-66(108)48(24-40-29-76-34-79-40)86-68(110)51(27-55(75)96)88-70(112)53(33-114)91-67(109)49(25-41-30-77-35-80-41)85-61(103)43(13-9-10-20-72)82-64(106)46(22-38-11-7-6-8-12-38)84-62(104)44(18-19-57(98)99)81-56(97)28-73/h6-8,11-12,14-17,29-30,34-37,43-53,59,93-94,114H,5,9-10,13,18-28,31-33,72-73H2,1-4H3,(H2,74,95)(H2,75,96)(H,76,79)(H,77,80)(H,78,102)(H,81,97)(H,82,106)(H,83,107)(H,84,104)(H,85,103)(H,86,110)(H,87,105)(H,88,112)(H,89,113)(H,90,108)(H,91,109)(H,92,111)(H,98,99)(H,100,101)/t37-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,59-/m0/s1

Standard InChI Key:  MXAWIXXFMRIXLL-WKDGDDPWSA-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: 1618.80

Molecular Weight (Monoisotopic): 1617.7358

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. Gupta P, Mehrotra S, Sharma A, Chugh M, Pandey R, Kaushik A, Khurana S, Srivastava N, Srivastava T, Deshmukh A, Panda A, Aggarwal P, Bhavesh NS, Bhatnagar RK, Mohmmed A, Gupta D, Malhotra P..  (2017)  Exploring Heme and Hemoglobin Binding Regions of Plasmodium Heme Detoxification Protein for New Antimalarial Discovery.,  60  (20): [PMID:28949547] [10.1021/acs.jmedchem.7b00089]

Source

Source(1):

• Scientific Literature