NPASS drugs

Drug Information

Drug ID:	NPD3973
Drug Name:	Ixazomib Citrate
Molecular Formula:	C20H23BCl2N2O9
Canonical SMILES:	CC(C[C@@H](B1OC(=O)C(O1)(CC(=O)O)CC(=O)O)N=C(CN=C(c1cc(Cl)ccc1Cl)O)O)C
Standard InCHI:	InChI=1S/C20H23BCl2N2O9/c1-10(2)5-14(21-33-19(32)20(34-21,7-16(27)28)8-17(29)30)25-15(26)9-24-18(31)12-6-11(22)3-4-13(12)23/h3-4,6,10,14H,5,7-9H2,1-2H3,(H,24,31)(H,25,26)(H,27,28)(H,29,30)/t14-/m0/s1
Standard InCHIKey:	MBOMYENWWXQSNW-AWEZNQCLSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3973

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	113
0.1-0.2	797
0.2-0.3	3220
0.3-0.4	10248
0.4-0.5	14153
0.5-0.6	2291
0.6-0.7	68
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

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Similarity Level	Similarity Score	Natural Product ID
Remote Similarity	0.6667	NPC106688
Remote Similarity	0.6629	NPC227778
Remote Similarity	0.65	NPC86678
Remote Similarity	0.648	NPC271958
Remote Similarity	0.648	NPC45112
Remote Similarity	0.648	NPC134413
Remote Similarity	0.648	NPC263507
Remote Similarity	0.6477	NPC49315
Remote Similarity	0.6471	NPC3371
Remote Similarity	0.6457	NPC151030

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Drug Structure

NPD3973 OpenBabel08211704332D 38 39 0 0 1 0 0 0 0 0999 V2000 3.5116 -1.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 -1.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2437 -1.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3776 -1.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 -0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1097 -0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4781 -0.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5827 -1.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 -1.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1097 -1.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2437 0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3776 -0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 0.0933 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6456 1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3736 0.8392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3917 -0.5621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2437 1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1691 -1.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6691 -0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9135 -0.4067 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 6.9757 -1.9067 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 0.0933 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3776 1.5933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 1.0933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 2.5933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1826 1.4269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4601 1.2459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2872 0.4324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3052 -0.9688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1097 1.5933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5759 -2.5227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 -1.4013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 3.0933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3555 2.2404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1143 -0.3810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9757 1.0933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 10 1 0 0 0 0 3 4 2 0 0 0 0 3 11 1 0 0 0 0 4 13 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 16 1 0 0 0 0 7 20 1 0 0 0 0 8 17 1 0 0 0 0 8 20 1 0 0 0 0 9 15 1 0 0 0 0 9 24 1 0 0 0 0 11 22 1 0 0 0 0 12 13 2 0 0 0 0 12 18 1 0 0 0 0 13 23 1 0 0 0 0 14 5 1 1 0 0 0 14 21 1 0 0 0 0 14 25 1 0 0 0 0 15 25 2 3 0 0 0 15 26 1 0 0 0 0 16 27 2 0 0 0 0 16 28 1 0 0 0 0 17 29 2 0 0 0 0 17 30 1 0 0 0 0 18 24 2 3 0 0 0 18 31 1 0 0 0 0 19 20 1 0 0 0 0 19 32 2 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 26 35 1 0 0 0 0 28 36 1 0 0 0 0 30 37 1 0 0 0 0 31 38 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	516.09
ALogP	0.6006
MLogP	2.12
XLogP	2.19
HDA	11
HBD	4
Rotatable Bonds	19
TPSA	175.31
RO5 Violation	2