NPASS drugs

Drug Information

Drug ID:	NPD7831
Drug Name:	Sr16234
Molecular Formula:	C33H47NO3.C6H8O7
Canonical SMILES:	OC(=O)C(CC(=O)O)(CC(=O)O)O.CCN(Cc1ccc(c(c1)OC)OCC[C@H]1CCC2[C@]1(C)CCC1C2[C@H](C)Cc2c1ccc(c2)O)CC
Standard InCHI:	InChI=1S/C33H47NO3.C6H8O7/c1-6-34(7-2)21-23-8-13-30(31(19-23)36-5)37-17-15-25-9-12-29-32-22(3)18-24-20-26(35)10-11-27(24)28(32)14-16-33(25,29)4;7-3(8)1-6(13,5(11)12)2-4(9)10/h8,10-11,13,19-20,22,25,28-29,32,35H,6-7,9,12,14-18,21H2,1-5H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t22-,25-,28?,29?,32?,33-;/m1./s1
Standard InCHIKey:	VOHOCSJONOJOSD-RQIKCBEZSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7831

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	194
0.1-0.2	1145
0.2-0.3	2553
0.3-0.4	7617
0.4-0.5	5438
0.5-0.6	8973
0.6-0.7	4182
0.7-0.8	671
0.8-0.85	110
0.85-0.9	7
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

Show entries

Search:

Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.8528	NPC240841
High Similarity	0.8528	NPC42549
High Similarity	0.8528	NPC268503
High Similarity	0.8528	NPC250846
High Similarity	0.8528	NPC256012
High Similarity	0.8528	NPC317272
High Similarity	0.8506	NPC185838
Intermediate Similarity	0.8397	NPC191376
Intermediate Similarity	0.8397	NPC321505
Intermediate Similarity	0.8397	NPC476151

Showing 1 to 10 of 200 entries

Previous1 2 3 4 5…20Next

Drug Structure

NPD7831 OpenBabel08211712032D 55 58 0 0 1 0 0 0 0 0999 V2000 12.6194 -8.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7969 -6.4558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0498 -0.9543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4811 -2.9710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6002 -3.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6440 -8.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8215 -6.3532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8953 -6.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4497 -0.9906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2001 -5.4070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0500 -4.9166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4964 -5.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7497 -3.9350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2996 -2.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6000 -3.4441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6986 -3.3577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1995 -2.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4472 -5.3547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3495 -3.9348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2696 -7.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0498 -1.9717 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.8707 -6.1482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1995 -3.4444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4503 -1.9714 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3498 -4.9161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0497 -3.9353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9000 -3.4444 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.7503 -1.9717 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.0729 -4.3562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0483 -4.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9000 -2.4626 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.6000 -2.4623 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.2450 -7.1467 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -5.4068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6248 -3.6653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6740 -3.4603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2610 -2.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8950 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2610 -3.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8950 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5290 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3950 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1271 -4.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3950 -4.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3950 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3950 -2.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5290 -0.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6629 -2.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8950 -3.0981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7040 -6.3666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5290 -3.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.3950 -2.2321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7969 -1.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8950 -3.0981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 5 36 1 0 0 0 0 6 34 1 0 0 0 0 7 34 1 0 0 0 0 8 13 2 0 0 0 0 8 23 1 0 0 0 0 9 12 1 0 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 10 26 2 0 0 0 0 11 27 2 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 16 1 0 0 0 0 14 28 1 0 0 0 0 15 17 1 0 0 0 0 15 25 1 0 0 0 0 16 33 1 0 0 0 0 17 37 1 0 0 0 0 18 22 1 0 0 0 0 18 24 1 0 0 0 0 19 23 2 0 0 0 0 19 31 1 0 0 0 0 20 24 2 0 0 0 0 20 26 1 0 0 0 0 21 23 1 0 0 0 0 21 34 1 0 0 0 0 22 3 1 1 0 0 0 22 32 1 0 0 0 0 24 27 1 0 0 0 0 25 33 1 6 0 0 0 26 35 1 0 0 0 0 27 28 1 0 0 0 0 28 32 1 0 0 0 0 29 32 1 0 0 0 0 29 33 1 0 0 0 0 30 31 2 0 0 0 0 30 37 1 0 0 0 0 31 36 1 0 0 0 0 33 4 1 6 0 0 0 35 51 1 0 0 0 0 38 40 1 0 0 0 0 38 43 1 0 0 0 0 39 41 1 0 0 0 0 39 43 1 0 0 0 0 40 44 2 0 0 0 0 40 45 1 0 0 0 0 41 46 2 0 0 0 0 41 47 1 0 0 0 0 42 43 1 0 0 0 0 42 48 2 0 0 0 0 42 49 1 0 0 0 0 43 50 1 0 0 0 0 45 52 1 0 0 0 0 47 53 1 0 0 0 0 49 54 1 0 0 0 0 50 55 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	505.36
ALogP	0.9346
MLogP	4.65
XLogP	9.768
HDA	1
HBD	1
Rotatable Bonds	15
TPSA	41.93
RO5 Violation	1