NPASS drugs

Drug Information

Drug ID:	NPD6695
Drug Name:	Maxacalcitol
Molecular Formula:	C26H42O4
Canonical SMILES:	O[C@H]1C[C@H](O)C(=C)/C(=CC=C2/CCC[C@]3([C@H]2CC[C@@H]3[C@@H](OCCC(O)(C)C)C)C)/C1
Standard InCHI:	InChI=1S/C26H42O4/c1-17-20(15-21(27)16-24(17)28)9-8-19-7-6-12-26(5)22(10-11-23(19)26)18(2)30-14-13-25(3,4)29/h8-9,18,21-24,27-29H,1,6-7,10-16H2,2-5H3/b19-8+,20-9-/t18-,21+,22+,23-,24-,26+/m0/s1
Standard InCHIKey:	DTXXSJZBSTYZKE-ZDQKKZTESA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6695

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	103
0.1-0.2	722
0.2-0.3	2781
0.3-0.4	7039
0.4-0.5	9792
0.5-0.6	5442
0.6-0.7	4116
0.7-0.8	828
0.8-0.85	59
0.85-0.9	5
0.9-0.95	1
0.95-1	2

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	0.974	NPC320525
High Similarity	0.961	NPC324772
High Similarity	0.9494	NPC320548
High Similarity	0.8831	NPC329090
High Similarity	0.8831	NPC27395
High Similarity	0.8718	NPC319090
High Similarity	0.8718	NPC328104
High Similarity	0.8608	NPC315261
Intermediate Similarity	0.8471	NPC6391
Intermediate Similarity	0.8471	NPC152808

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Drug Structure

NPD6695 OpenBabel08211710072D 33 35 0 0 1 0 0 0 0 0999 V2000 3.4641 2.0000 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 -5.3989 -0.8316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4478 -1.1407 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 0.8660 -1.5000 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 -3.0085 -0.6977 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 4.3301 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 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 2 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 1 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 -4.6557 -0.1625 0.0000 C 0 0 0 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 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 -5.3249 0.5806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0303 -0.4898 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 -6.3030 0.3727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 3 25 1 0 0 0 0 4 25 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 19 2 0 0 0 0 9 20 2 0 0 0 0 10 11 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 26 1 0 0 0 0 13 14 1 0 0 0 0 13 25 1 0 0 0 0 14 30 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 16 21 1 0 0 0 0 16 24 1 0 0 0 0 17 20 1 0 0 0 0 17 24 1 0 0 0 0 18 2 1 1 0 0 0 18 22 1 0 0 0 0 18 30 1 0 0 0 0 19 23 1 0 0 0 0 21 27 1 6 0 0 0 22 26 1 1 0 0 0 23 26 1 1 0 0 0 24 28 1 1 0 0 0 25 29 1 0 0 0 0 26 5 1 1 0 0 0 27 31 1 0 0 0 0 28 32 1 0 0 0 0 29 33 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNAP001372
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6398761
ChEBI
CAS Number

Drug Properties

Molecular Weight	418.31
ALogP	-0.3033
MLogP	3.88
XLogP	4.378
HDA	4
HBD	3
Rotatable Bonds	13
TPSA	69.92
RO5 Violation	0