NPASS drugs

Drug Information

Drug ID:	NPD4812
Drug Name:	Rabacfosadine
Molecular Formula:	C21H35N8O6P
Canonical SMILES:	CCOC(=O)[C@@H](NP(=O)(N[C@H](C(=O)OCC)C)COCCn1cnc2c1nc(=N)[nH]c2NC1CC1)C
Standard InCHI:	InChI=1S/C21H35N8O6P/c1-5-34-19(30)13(3)27-36(32,28-14(4)20(31)35-6-2)12-33-10-9-29-11-23-16-17(24-15-7-8-15)25-21(22)26-18(16)29/h11,13-15H,5-10,12H2,1-4H3,(H2,27,28,32)(H3,22,24,25,26)/t13-,14-/m0/s1
Standard InCHIKey:	ANSPEDQTHURSFQ-KBPBESRZSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4812

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	312
0.1-0.2	23623
0.2-0.3	4970
0.3-0.4	1700
0.4-0.5	135
0.5-0.6	131
0.6-0.7	19
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

Similarity Level	Similarity Score	Natural Product ID
Remote Similarity	0.635	NPC327579
Remote Similarity	0.6241	NPC180493
Remote Similarity	0.6159	NPC186619
Remote Similarity	0.6149	NPC320818
Remote Similarity	0.6144	NPC317746
Remote Similarity	0.6104	NPC64705
Remote Similarity	0.6104	NPC232408
Remote Similarity	0.6103	NPC313547
Remote Similarity	0.6081	NPC262926
Remote Similarity	0.6078	NPC211820
Remote Similarity	0.6078	NPC251233
Remote Similarity	0.6078	NPC318590
Remote Similarity	0.6056	NPC109322
Remote Similarity	0.604	NPC61198
Remote Similarity	0.6039	NPC274384
Remote Similarity	0.6039	NPC89147
Remote Similarity	0.6039	NPC177169
Remote Similarity	0.6029	NPC41958
Remote Similarity	0.6027	NPC246193
Remote Similarity	0.5971	NPC278549
Remote Similarity	0.5964	NPC325906
Remote Similarity	0.594	NPC119133
Remote Similarity	0.5909	NPC59314
Remote Similarity	0.5904	NPC324484
Remote Similarity	0.5882	NPC47936
Remote Similarity	0.5865	NPC476099
Remote Similarity	0.5839	NPC324009
Remote Similarity	0.58	NPC319221
Remote Similarity	0.5799	NPC290959
Remote Similarity	0.5783	NPC14590
Remote Similarity	0.5776	NPC321052
Remote Similarity	0.5775	NPC252603
Remote Similarity	0.5752	NPC30326
Remote Similarity	0.575	NPC326694
Remote Similarity	0.5714	NPC148385
Remote Similarity	0.5714	NPC476561
Remote Similarity	0.5686	NPC470141
Remote Similarity	0.5683	NPC256849
Remote Similarity	0.5682	NPC293163
Remote Similarity	0.5679	NPC473646
Remote Similarity	0.5672	NPC10466
Remote Similarity	0.5659	NPC51000
Remote Similarity	0.5636	NPC239737
Remote Similarity	0.5629	NPC57279
Remote Similarity	0.562	NPC75131
Remote Similarity	0.5613	NPC210947
Remote Similarity	0.5613	NPC470139
Remote Similarity	0.5613	NPC129756
Remote Similarity	0.5602	NPC195140
Remote Similarity	0.56	NPC104011

Drug Structure

NPD4812 OpenBabel08211705272D 41 43 0 0 1 0 0 0 0 0999 V2000 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9543 1.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2852 2.4803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.9762 1.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5388 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2820 1.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1230 2.4563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9151 3.4344 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5388 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2330 0.8601 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0741 2.1473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3799 1.7872 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -3.9641 3.7435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4410 -0.1180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8172 2.8164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 5 34 1 0 0 0 0 6 35 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 10 33 1 0 0 0 0 11 23 2 0 0 0 0 11 29 1 0 0 0 0 12 33 1 0 0 0 0 12 36 1 0 0 0 0 13 3 1 1 0 0 0 13 19 1 0 0 0 0 13 27 1 0 0 0 0 14 4 1 1 0 0 0 14 20 1 0 0 0 0 14 28 1 0 0 0 0 15 24 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 16 23 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 18 26 2 0 0 0 0 18 29 1 0 0 0 0 19 30 2 0 0 0 0 19 34 1 0 0 0 0 20 31 2 0 0 0 0 20 35 1 0 0 0 0 21 22 2 0 0 0 0 21 25 1 0 0 0 0 21 26 1 0 0 0 0 22 37 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 27 36 1 0 0 0 0 27 40 1 0 0 0 0 28 36 1 0 0 0 0 28 41 1 0 0 0 0 32 36 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB012710
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	526.24
ALogP	-3.2131
MLogP	2.12
XLogP	1.315
HDA	14
HBD	5
Rotatable Bonds	21
TPSA	190.86
RO5 Violation	2