NPASS drugs

Drug Information

Drug ID:	NPD7731
Drug Name:	Dihydroergocryptine
Molecular Formula:	C32H43N5O5
Canonical SMILES:	CC(C[C@H]1C(=O)N2CCC[C@H]2[C@]2(N1C(=O)[C@@](O2)(N=C([C@H]1CN(C)[C@H]2[C@H](C1)c1cccc3c1c(C2)c[nH]3)O)C(C)C)O)C
Standard InCHI:	"InChI=1S/C32H43N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,15,17-18,20,22,24-26,33,41H,7,10-14,16H2,1-5H3,(H,34,38)/t20-,22-,24-,25+,26+,31-,32+/m1/s1"
Standard InCHIKey:	PBUNVLRHZGSROC-VTIMJTGVSA-N
Max Developmental Stage:	Pre-clinical
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7731

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	109769
0.1-0.2	99090
0.2-0.3	2733
0.3-0.4	83
0.4-0.5	36
0.5-0.6	17
0.6-0.7	8
0.7-0.8	3
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
Intermediate Similarity	0.7228	NPC155444
Intermediate Similarity	0.7228	NPC224542
Intermediate Similarity	0.7228	NPC137993
Remote Similarity	0.6961	NPC527902
Remote Similarity	0.6887	NPC230554
Remote Similarity	0.6415	NPC58642
Remote Similarity	0.6415	NPC49336
Remote Similarity	0.6415	NPC249875
Remote Similarity	0.6126	NPC56109
Remote Similarity	0.6126	NPC306412
Remote Similarity	0.6126	NPC203217
Remote Similarity	0.5776	NPC557604
Remote Similarity	0.5431	NPC273359
Remote Similarity	0.5431	NPC191382
Remote Similarity	0.5175	NPC315681
Remote Similarity	0.5175	NPC326189
Remote Similarity	0.5175	NPC557179
Remote Similarity	0.5175	NPC607491
Remote Similarity	0.5172	NPC24441
Remote Similarity	0.5172	NPC284772
Remote Similarity	0.5172	NPC127711
Remote Similarity	0.5161	NPC586903
Remote Similarity	0.5161	NPC603365
Remote Similarity	0.513	NPC564493
Remote Similarity	0.5055	NPC56765
Remote Similarity	0.5055	NPC175190
Remote Similarity	0.5055	NPC506981
Remote Similarity	0.5055	NPC602380

Drug Structure

NPD7731 OpenBabel08211712032D 45 51 0 0 1 0 0 0 0 0999 V2000 -1.4326 4.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6223 3.5276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7281 -1.9582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3231 -1.4242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0779 3.4512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4743 -0.7509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1526 -0.4350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6753 -0.2890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2736 -0.2898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1935 -0.5872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3043 0.5242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9977 3.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0772 0.6342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6761 2.4795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2748 2.4789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2782 2.0188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6842 3.7788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3715 -1.2308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4755 2.0178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2780 1.0959 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6757 0.6337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8766 1.0955 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2741 0.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8768 2.0184 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2493 2.1539 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7524 0.2780 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4750 1.0947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4369 0.6105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1874 1.9028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4071 1.5177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7549 0.6110 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8143 0.5291 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0734 1.0944 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5960 1.0963 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0776 2.4801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4389 0.9649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5627 1.4671 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4366 -0.3606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8739 2.5897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9362 2.3320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4257 -0.2254 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 9.0067 0.8440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2775 -0.8463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0779 -1.1321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 4 18 1 0 0 0 0 5 35 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 21 1 0 0 0 0 9 23 2 0 0 0 0 10 26 1 0 0 0 0 11 36 1 0 0 0 0 12 17 1 0 0 0 0 13 20 1 0 0 0 0 14 19 1 0 0 0 0 15 19 2 0 0 0 0 15 33 1 0 0 0 0 16 20 1 0 0 0 0 16 35 1 0 0 0 0 19 27 1 0 0 0 0 20 28 1 1 0 0 0 21 22 1 0 0 0 0 21 27 2 0 0 0 0 22 13 1 1 0 0 0 22 24 1 0 0 0 0 23 27 1 0 0 0 0 23 33 1 0 0 0 0 24 14 1 6 0 0 0 24 35 1 0 0 0 0 25 12 1 6 0 0 0 25 29 1 0 0 0 0 25 37 1 0 0 0 0 26 32 1 6 0 0 0 26 36 1 0 0 0 0 28 34 2 3 0 0 0 28 38 1 0 0 0 0 29 36 1 0 0 0 0 29 39 2 0 0 0 0 30 31 1 0 0 0 0 30 37 1 0 0 0 0 30 40 2 0 0 0 0 31 18 1 1 0 0 0 31 34 1 0 0 0 0 31 42 1 0 0 0 0 32 37 1 0 0 0 0 32 41 1 6 0 0 0 32 42 1 0 0 0 0 33 43 1 0 0 0 0 38 44 1 0 0 0 0 41 45 1 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	577.33
ALogP	-1.1964
MLogP	3.88
XLogP	3.153
HDA	10
HBD	3
Rotatable Bonds	12
TPSA	121.7
RO5 Violation	0