NPASS drugs

Drug Information

Drug ID:	NPD7716
Drug Name:	Bromocriptine Mesylate
Molecular Formula:	C32H40BrN5O5.CH4O3S
Canonical SMILES:	CS(=O)(=O)O.CC(C[C@H]1C(=O)N2CCC[C@H]2[C@]2(N1C(=O)[C@@](O2)(N=C([C@H]1CN(C)[C@H]2C(=C1)c1cccc3c1c(C2)c([nH]3)Br)O)C(C)C)O)C
Standard InCHI:	"InChI=1S/C32H40BrN5O5.CH4O3S/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18;1-5(2,3)4/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39);1H3,(H,2,3,4)/t18-,23-,24+,25+,31-,32+;/m1./s1"
Standard InCHIKey:	NOJMTMIRQRDZMT-GSPXQYRGSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7716

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	95102
0.1-0.2	115018
0.2-0.3	1529
0.3-0.4	28
0.4-0.5	41
0.5-0.6	12
0.6-0.7	6
0.7-0.8	3
0.8-0.85	1
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
Intermediate Similarity	0.8077	NPC230554
Intermediate Similarity	0.7596	NPC155444
Intermediate Similarity	0.7596	NPC224542
Intermediate Similarity	0.7596	NPC137993
Remote Similarity	0.6789	NPC58642
Remote Similarity	0.6789	NPC49336
Remote Similarity	0.6789	NPC249875
Remote Similarity	0.6491	NPC56109
Remote Similarity	0.6491	NPC306412
Remote Similarity	0.6491	NPC203217
Remote Similarity	0.5798	NPC273359
Remote Similarity	0.5798	NPC191382
Remote Similarity	0.5546	NPC24441
Remote Similarity	0.5546	NPC284772
Remote Similarity	0.5546	NPC127711
Remote Similarity	0.5424	NPC225644
Remote Similarity	0.5294	NPC315681
Remote Similarity	0.5294	NPC326189
Remote Similarity	0.5294	NPC557179
Remote Similarity	0.5294	NPC607491
Remote Similarity	0.525	NPC564493
Remote Similarity	0.5164	NPC194808

Drug Structure

NPD7716 OpenBabel08211712032D 52 57 0 0 1 0 0 0 0 0999 V2000 2.3688 -0.4934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1768 -1.6848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5337 -7.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1318 -6.6463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8900 -1.7614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2910 -5.9716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6454 -5.6552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4904 -5.5089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0919 -5.5096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6064 -5.8076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4934 -4.6941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8045 -2.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8893 -4.5839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4913 -2.7350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0888 -3.1966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1167 -1.4332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1783 -6.4525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0885 -4.1213 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4908 -4.5844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6902 -4.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2922 -3.1976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0924 -4.5848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6904 -3.1970 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5525 -3.0612 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0484 -4.9408 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2917 -4.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0930 -2.7356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2458 -4.6076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6126 -3.3128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2120 -3.6987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5605 -4.6072 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9883 -4.6892 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.3439 -1.8005 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 11.8932 -4.1228 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4032 -4.1209 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8897 -2.7344 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3605 -4.2526 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2403 -3.7494 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2455 -5.5806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9247 -2.6246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7421 -2.8828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3757 -5.4452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8042 -5.2193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9738 -8.1682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9869 -9.1551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9738 -10.1420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9607 -9.1551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9738 -9.1551 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.8283 -4.3737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0880 -6.0673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7242 -6.3537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4934 -8.3005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 4 17 1 0 0 0 0 5 36 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 19 1 0 0 0 0 9 22 2 0 0 0 0 10 25 1 0 0 0 0 11 37 1 0 0 0 0 12 16 1 0 0 0 0 13 18 1 0 0 0 0 13 20 2 0 0 0 0 14 21 1 0 0 0 0 15 18 1 0 0 0 0 15 36 1 0 0 0 0 18 28 1 1 0 0 0 19 20 1 0 0 0 0 19 26 2 0 0 0 0 20 23 1 0 0 0 0 21 26 1 0 0 0 0 21 27 2 0 0 0 0 22 26 1 0 0 0 0 22 34 1 0 0 0 0 23 14 1 6 0 0 0 23 36 1 0 0 0 0 24 12 1 6 0 0 0 24 29 1 0 0 0 0 24 38 1 0 0 0 0 25 32 1 6 0 0 0 25 37 1 0 0 0 0 27 33 1 0 0 0 0 27 34 1 0 0 0 0 28 35 2 3 0 0 0 28 39 1 0 0 0 0 29 37 1 0 0 0 0 29 40 2 0 0 0 0 30 31 1 0 0 0 0 30 38 1 0 0 0 0 30 41 2 0 0 0 0 31 17 1 1 0 0 0 31 35 1 0 0 0 0 31 43 1 0 0 0 0 32 38 1 0 0 0 0 32 42 1 6 0 0 0 32 43 1 0 0 0 0 34 49 1 0 0 0 0 39 50 1 0 0 0 0 42 51 1 0 0 0 0 44 48 1 0 0 0 0 45 48 1 0 0 0 0 45 52 1 0 0 0 0 46 48 2 0 0 0 0 47 48 2 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	653.22
ALogP	0.0647
MLogP	3.77
XLogP	3.647
HDA	10
HBD	3
Rotatable Bonds	13
TPSA	121.7
RO5 Violation	0