NPASS drugs

Drug Information

Drug ID:	NPD7332
Drug Name:	Elocalcitol
Molecular Formula:	C29H44O3
Canonical SMILES:	CCC(/C=C/C[C@@H](C1=CCC2[C@]1(C)CCC/C/2=CC=C/1C[C@@H](O)C[C@@H](C1=C)O)C)(CC)O
Standard InCHI:	InChI=1S/C29H44O3/c1-6-29(32,7-2)17-8-10-20(3)25-14-15-26-22(11-9-16-28(25,26)5)12-13-23-18-24(30)19-27(31)21(23)4/h8,12-14,17,20,24,26-27,30-32H,4,6-7,9-11,15-16,18-19H2,1-3,5H3/b17-8+,22-12+,23-13-/t20-,24+,26?,27-,28+/m0/s1
Standard InCHIKey:	XDBOQJCMEXOPMU-BAHYQGKPSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7332

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	100
0.1-0.2	709
0.2-0.3	3015
0.3-0.4	8571
0.4-0.5	9536
0.5-0.6	6032
0.6-0.7	2481
0.7-0.8	403
0.8-0.85	38
0.85-0.9	3
0.9-0.95	2
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

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Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.9221	NPC324772
High Similarity	0.9103	NPC320525
High Similarity	0.8875	NPC320548
High Similarity	0.8533	NPC9161
High Similarity	0.8533	NPC49422
Intermediate Similarity	0.8442	NPC27395
Intermediate Similarity	0.8442	NPC329090
Intermediate Similarity	0.84	NPC167272
Intermediate Similarity	0.84	NPC269877
Intermediate Similarity	0.8333	NPC319090

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Drug Structure

NPD7332 OpenBabel08211711362D 35 37 0 0 1 0 0 0 0 0999 V2000 -5.8147 1.1246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3030 0.3727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3904 1.2044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8636 0.8156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6339 -0.3704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0085 -0.6977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0303 -0.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3364 1.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6581 1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6776 0.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7213 0.4612 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7431 0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.1962 2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6557 -0.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4478 -1.1407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1910 -1.8098 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 4 21 2 0 0 0 0 6 29 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 17 2 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 10 20 1 0 0 0 0 11 22 1 0 0 0 0 12 13 1 0 0 0 0 12 22 2 0 0 0 0 13 23 2 0 0 0 0 14 15 1 0 0 0 0 14 25 2 0 0 0 0 15 26 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 23 1 0 0 0 0 18 24 1 0 0 0 0 19 24 1 0 0 0 0 19 27 1 0 0 0 0 20 3 1 6 0 0 0 20 25 1 0 0 0 0 21 23 1 0 0 0 0 21 27 1 0 0 0 0 22 26 1 0 0 0 0 24 30 1 6 0 0 0 25 28 1 0 0 0 0 26 28 1 0 0 0 0 27 31 1 1 0 0 0 28 5 1 1 0 0 0 29 32 1 0 0 0 0 30 33 1 0 0 0 0 31 34 1 0 0 0 0 32 35 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	440.33
ALogP	-0.433
MLogP	4.32
XLogP	5.635
HDA	3
HBD	3
Rotatable Bonds	14
TPSA	60.69
RO5 Violation	1