NPASS drugs

Drug Information

Drug ID:	NPD8110
Drug Name:
Molecular Formula:	C38H48N8O7S
Canonical SMILES:	CSCC[C@@H]1N=C(O)[C@H](CC(C)C)N=C(O)[C@H]2CN=C(C[C@@H](N=C1O)C(=N[C@H](Cc1c[nH]c3c1cccc3)C(=N[C@H](C(=N2)O)Cc1ccccc1)O)O)O
Standard InCHI:	"InChI=1S/C38H48N8O7S/c1-21(2)15-27-34(49)41-26(13-14-54-3)33(48)45-30-18-32(47)40-20-31(38(53)42-27)46-35(50)28(16-22-9-5-4-6-10-22)43-36(51)29(44-37(30)52)17-23-19-39-25-12-8-7-11-24(23)25/h4-12,19,21,26-31,39H,13-18,20H2,1-3H3,(H,40,47)(H,41,49)(H,42,53)(H,43,51)(H,44,52)(H,45,48)(H,46,50)/t26-,27-,28-,29+,30+,31+/m0/s1"
Standard InCHIKey:	CFDNUNSOUUFTQO-JYMVZIKVSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8110

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	134358
0.1-0.2	72495
0.2-0.3	4091
0.3-0.4	683
0.4-0.5	88
0.5-0.6	14
0.6-0.7	8
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: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Remote Similarity	0.6444	NPC487314
Remote Similarity	0.641	NPC49954
Remote Similarity	0.6373	NPC479075
Remote Similarity	0.625	NPC479065
Remote Similarity	0.619	NPC183377
Remote Similarity	0.619	NPC479073
Remote Similarity	0.6075	NPC479066
Remote Similarity	0.6026	NPC63751
Remote Similarity	0.5833	NPC479076
Remote Similarity	0.5727	NPC75726
Remote Similarity	0.5532	NPC564171
Remote Similarity	0.5426	NPC314603
Remote Similarity	0.5361	NPC106281
Remote Similarity	0.5312	NPC34779
Remote Similarity	0.5306	NPC494602
Remote Similarity	0.5306	NPC536771
Remote Similarity	0.5234	NPC31385
Remote Similarity	0.5138	NPC110602
Remote Similarity	0.5138	NPC479071
Remote Similarity	0.5128	NPC59269
Remote Similarity	0.5122	NPC203282
Remote Similarity	0.5116	NPC192615

Drug Structure

NPD8110 OpenBabel08211713002D 62 66 0 0 1 0 0 0 0 0999 V2000 0.4849 -2.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1292 -2.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0632 -5.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7176 5.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8722 6.0399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7029 4.5501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8185 -1.6090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6714 -2.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0120 5.5603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8427 4.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8185 -0.6242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5243 -1.6090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8838 -3.4191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0030 -3.8597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9141 -1.1186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1371 4.0960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2172 1.5634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0562 -1.3141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8556 0.9345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9247 0.4385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1761 -2.0680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9973 4.5756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8762 0.8316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6714 -0.1318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5243 -0.6242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9427 -2.4360 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0391 -0.8708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1224 3.1113 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2539 1.3587 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0195 -1.1093 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9395 1.4232 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0994 -1.0806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8047 -2.3061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4290 -1.6505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1591 2.9065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8399 2.2523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7986 -0.5069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3185 0.8115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2562 0.0348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3387 -0.4551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1024 -2.2041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0792 2.8778 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2391 0.3740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5393 -1.8368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3800 2.3041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2184 -2.8422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1507 -3.2282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3409 -2.2645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7451 3.8001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6189 2.8547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5593 -1.1324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5034 1.3540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9441 -4.8427 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -9.2195 -0.1699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2353 -2.9011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5252 -3.9889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1942 -3.2384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7642 3.8884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5302 2.4813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3980 -2.1039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3843 0.9135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 21 1 0 0 0 0 3 54 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 22 2 0 0 0 0 10 22 1 0 0 0 0 11 24 2 0 0 0 0 12 25 2 0 0 0 0 13 14 1 0 0 0 0 14 54 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 18 32 1 0 0 0 0 19 23 2 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 39 1 0 0 0 0 26 13 1 1 0 0 0 26 33 1 0 0 0 0 26 41 1 0 0 0 0 27 15 1 1 0 0 0 27 34 1 0 0 0 0 27 42 1 0 0 0 0 28 16 1 1 0 0 0 28 35 1 0 0 0 0 28 43 1 0 0 0 0 29 17 1 6 0 0 0 29 36 1 0 0 0 0 29 44 1 0 0 0 0 30 18 1 1 0 0 0 30 37 1 0 0 0 0 30 45 1 0 0 0 0 31 20 1 1 0 0 0 31 38 1 0 0 0 0 31 46 1 0 0 0 0 32 40 2 3 0 0 0 32 47 1 0 0 0 0 33 45 2 3 0 0 0 33 48 1 0 0 0 0 34 41 2 3 0 0 0 34 49 1 0 0 0 0 35 46 2 3 0 0 0 35 50 1 0 0 0 0 36 43 2 3 0 0 0 36 51 1 0 0 0 0 37 44 2 3 0 0 0 37 52 1 0 0 0 0 38 42 2 3 0 0 0 38 53 1 0 0 0 0 39 55 1 0 0 0 0 47 56 1 0 0 0 0 48 57 1 0 0 0 0 49 58 1 0 0 0 0 50 59 1 0 0 0 0 51 60 1 0 0 0 0 52 61 1 0 0 0 0 53 62 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB006722
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5311274
ChEBI
CAS Number

Drug Properties

Molecular Weight	760.34
ALogP	-0.7422
MLogP	3.88
XLogP	5.495
HDA	15
HBD	8
Rotatable Bonds	19
TPSA	269.22
RO5 Violation	3