NPASS drugs

Drug Information

Drug ID:	NPD7314
Drug Name:
Molecular Formula:	C29H41NO6
Canonical SMILES:	CO[C@@H]1[C@@H](CC[C@@]2([C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C)CO2)OC(=O)/C=C/c1ccc(cc1)OCCN(C)C
Standard InCHI:	InChI=1S/C29H41NO6/c1-20(2)7-13-24-28(3,36-24)27-26(32-6)23(15-16-29(27)19-34-29)35-25(31)14-10-21-8-11-22(12-9-21)33-18-17-30(4)5/h7-12,14,23-24,26-27H,13,15-19H2,1-6H3/b14-10+/t23-,24-,26-,27-,28+,29+/m1/s1
Standard InCHIKey:	ZEZFKUBILQRZCK-MJSCXXSSSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7314

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	155
0.1-0.2	978
0.2-0.3	2181
0.3-0.4	5988
0.4-0.5	7347
0.5-0.6	3870
0.6-0.7	9501
0.7-0.8	869
0.8-0.85	1
0.85-0.9	0
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
Intermediate Similarity	0.8163	NPC469675
Intermediate Similarity	0.7823	NPC80170
Intermediate Similarity	0.7815	NPC306365
Intermediate Similarity	0.78	NPC471909
Intermediate Similarity	0.78	NPC471625
Intermediate Similarity	0.78	NPC472424
Intermediate Similarity	0.78	NPC281241
Intermediate Similarity	0.78	NPC86892
Intermediate Similarity	0.7785	NPC133956
Intermediate Similarity	0.7785	NPC296624

Showing 1 to 10 of 200 entries

Previous1 2 3 4 5…20Next

Drug Structure

NPD7314 OpenBabel08211711362D 36 39 0 0 1 0 0 0 0 0999 V2000 3.7156 -4.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3886 -4.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5840 -0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6962 2.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4282 2.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -3.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1639 -2.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9641 -2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0981 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2321 -2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8301 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9641 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1980 -2.5391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2321 -3.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5622 0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6962 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4227 -3.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0981 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8301 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.8660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9392 -1.5731 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3660 -4.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -2.3660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3660 -1.3660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2321 -0.8660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5000 -0.8660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5622 1.6340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 -5.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -2.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6962 -0.8660 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 0.5000 -3.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1980 -0.6072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 20 1 0 0 0 0 4 30 1 0 0 0 0 5 30 1 0 0 0 0 6 32 1 0 0 0 0 7 13 1 0 0 0 0 7 20 2 0 0 0 0 8 11 1 0 0 0 0 8 21 2 0 0 0 0 9 12 2 0 0 0 0 9 21 1 0 0 0 0 10 14 2 0 0 0 0 10 21 1 0 0 0 0 11 22 2 0 0 0 0 12 22 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 15 16 1 0 0 0 0 15 23 1 0 0 0 0 17 18 1 0 0 0 0 17 30 1 0 0 0 0 18 33 1 0 0 0 0 19 29 1 0 0 0 0 19 34 1 0 0 0 0 22 33 1 0 0 0 0 23 26 1 0 0 0 0 23 35 1 6 0 0 0 24 28 1 6 0 0 0 24 36 1 0 0 0 0 25 31 2 0 0 0 0 25 35 1 0 0 0 0 26 27 1 0 0 0 0 26 32 1 6 0 0 0 27 28 1 0 0 0 0 27 29 1 1 0 0 0 28 3 1 6 0 0 0 28 36 1 0 0 0 0 29 16 1 6 0 0 0 29 34 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB013122; DCL001259; DIB008669
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6918502; 25144864
ChEBI
CAS Number

Drug Properties

Molecular Weight	499.29
ALogP	1.2003
MLogP	3.88
XLogP	4.493
HDA	6
HBD	0
Rotatable Bonds	18
TPSA	73.06
RO5 Violation	1