NPASS drugs

Drug Information

Drug ID:	NPD7274
Drug Name:
Molecular Formula:	C29H37NO5
Canonical SMILES:	C[C@@H]1CCC[C@@H](O)/C=C/C(=O)O[C@@]23[C@@H](/C=C/C1)[C@H](O)C(=C)[C@H]([C@H]3[C@@H](N=C2O)Cc1ccccc1)C
Standard InCHI:	"InChI=1S/C29H37NO5/c1-18-9-7-13-22(31)15-16-25(32)35-29-23(14-8-10-18)27(33)20(3)19(2)26(29)24(30-28(29)34)17-21-11-5-4-6-12-21/h4-6,8,11-12,14-16,18-19,22-24,26-27,31,33H,3,7,9-10,13,17H2,1-2H3,(H,30,34)/b14-8+,16-15+/t18-,19-,22-,23+,24+,26+,27-,29-/m1/s1"
Standard InCHIKey:	GBOGMAARMMDZGR-TYHYBEHESA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7274

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	29779
0.1-0.2	171409
0.2-0.3	10235
0.3-0.4	185
0.4-0.5	68
0.5-0.6	36
0.6-0.7	4
0.7-0.8	16
0.8-0.85	2
0.85-0.9	2
0.9-0.95	0
0.95-1	4

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
High Similarity	1.0	NPC488408
High Similarity	1.0	NPC31171
High Similarity	1.0	NPC548281
High Similarity	1.0	NPC584992
High Similarity	0.8718	NPC156348
High Similarity	0.8718	NPC565900
Intermediate Similarity	0.8272	NPC223865
Intermediate Similarity	0.8272	NPC525729
Intermediate Similarity	0.7901	NPC75011
Intermediate Similarity	0.7901	NPC111586
Intermediate Similarity	0.7901	NPC572562
Intermediate Similarity	0.7875	NPC36337
Intermediate Similarity	0.7875	NPC509924
Intermediate Similarity	0.7654	NPC73216
Intermediate Similarity	0.7654	NPC549564
Intermediate Similarity	0.759	NPC147905
Intermediate Similarity	0.759	NPC521149
Intermediate Similarity	0.747	NPC127549
Intermediate Similarity	0.747	NPC582165
Intermediate Similarity	0.716	NPC237240
Intermediate Similarity	0.7143	NPC308429
Intermediate Similarity	0.7143	NPC201692
Intermediate Similarity	0.7143	NPC523312
Intermediate Similarity	0.7143	NPC544024
Remote Similarity	0.6667	NPC541643
Remote Similarity	0.6667	NPC573114
Remote Similarity	0.6667	NPC604108
Remote Similarity	0.6598	NPC255518
Remote Similarity	0.5914	NPC560244
Remote Similarity	0.5843	NPC199772
Remote Similarity	0.5843	NPC134667
Remote Similarity	0.5843	NPC503889
Remote Similarity	0.5843	NPC574344
Remote Similarity	0.5824	NPC511195
Remote Similarity	0.5824	NPC554610
Remote Similarity	0.5806	NPC537736
Remote Similarity	0.5778	NPC108852
Remote Similarity	0.5699	NPC556955
Remote Similarity	0.5699	NPC586758
Remote Similarity	0.5618	NPC173934
Remote Similarity	0.5556	NPC261709
Remote Similarity	0.5543	NPC33233
Remote Similarity	0.5543	NPC487727
Remote Similarity	0.5543	NPC583391
Remote Similarity	0.5543	NPC586072
Remote Similarity	0.5543	NPC606246
Remote Similarity	0.5484	NPC539437
Remote Similarity	0.5426	NPC574188
Remote Similarity	0.5426	NPC586081
Remote Similarity	0.5426	NPC610512
Remote Similarity	0.5208	NPC492811
Remote Similarity	0.5208	NPC527987
Remote Similarity	0.5208	NPC593520
Remote Similarity	0.5161	NPC116057
Remote Similarity	0.5161	NPC208725
Remote Similarity	0.5158	NPC533389
Remote Similarity	0.5158	NPC537716
Remote Similarity	0.5158	NPC563564
Remote Similarity	0.5158	NPC580747
Remote Similarity	0.5155	NPC521731
Remote Similarity	0.5052	NPC503566
Remote Similarity	0.5052	NPC505044
Remote Similarity	0.5052	NPC510491
Remote Similarity	0.5052	NPC609141

Drug Structure

NPD7274 OpenBabel08211711362D 38 41 0 0 1 0 0 0 0 0999 V2000 -3.1656 4.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0320 0.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0320 2.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6956 -0.6966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0264 0.0466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3866 -1.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9474 1.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7818 3.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5135 2.8019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7568 3.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0483 -0.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4084 -1.8556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9474 0.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.8019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7317 -0.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7568 -0.8460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7611 -1.3203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7317 3.4254 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1659 0.9010 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1659 1.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7393 -1.1124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5135 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4339 1.9010 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0920 -0.5772 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7818 -0.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2999 0.4010 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2999 2.4010 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3093 0.2318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4339 0.9010 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0975 -0.6817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2954 -0.6235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3479 -1.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2999 3.4010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2874 0.4397 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 -5.2262 -0.2581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4339 3.9010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5964 1.3908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 20 2 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 14 2 0 0 0 0 9 18 1 0 0 0 0 10 18 1 0 0 0 0 11 21 2 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 15 16 2 0 0 0 0 15 22 1 0 0 0 0 16 25 1 0 0 0 0 17 21 1 0 0 0 0 18 1 1 1 0 0 0 19 2 1 1 0 0 0 19 20 1 0 0 0 0 19 26 1 0 0 0 0 20 27 1 0 0 0 0 22 31 1 6 0 0 0 23 27 1 0 0 0 0 23 29 1 1 0 0 0 24 17 1 6 0 0 0 24 26 1 0 0 0 0 24 30 1 0 0 0 0 25 32 2 0 0 0 0 25 35 1 0 0 0 0 26 29 1 1 0 0 0 27 33 1 6 0 0 0 28 30 2 0 0 0 0 28 34 1 0 0 0 0 29 28 1 1 0 0 0 29 35 1 0 0 0 0 31 36 1 0 0 0 0 33 37 1 0 0 0 0 34 38 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB008052
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5311281
ChEBI
CAS Number

Drug Properties

Molecular Weight	479.27
ALogP	-0.8417
MLogP	3.99
XLogP	6.449
HDA	6
HBD	3
Rotatable Bonds	7
TPSA	99.35
RO5 Violation	1