NPASS drugs

Drug Information

Drug ID:	NPD7514
Drug Name:	Seocalcitol
Molecular Formula:	C30H46O3
Canonical SMILES:	CCC(/C=C/C=C/[C@H]([C@H]1CC[C@@H]2[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/C30H46O3/c1-6-30(33,7-2)18-9-8-11-21(3)26-15-16-27-23(12-10-17-29(26,27)5)13-14-24-19-25(31)20-28(32)22(24)4/h8-9,11,13-14,18,21,25-28,31-33H,4,6-7,10,12,15-17,19-20H2,1-3,5H3/b11-8+,18-9+,23-13+,24-14-/t21-,25-,26-,27+,28+,29-/m1/s1"
Standard InCHIKey:	LVLLALCJVJNGQQ-SEODYNFXSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7514

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	101327
0.1-0.2	103717
0.2-0.3	6402
0.3-0.4	225
0.4-0.5	44
0.5-0.6	16
0.6-0.7	7
0.7-0.8	2
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	0.7705	NPC316856
Intermediate Similarity	0.7705	NPC607632
Remote Similarity	0.6719	NPC63893
Remote Similarity	0.6719	NPC324772
Remote Similarity	0.6719	NPC611865
Remote Similarity	0.6615	NPC320525
Remote Similarity	0.6615	NPC320548
Remote Similarity	0.6324	NPC23466
Remote Similarity	0.6232	NPC324848
Remote Similarity	0.5758	NPC153043
Remote Similarity	0.5758	NPC49422
Remote Similarity	0.5758	NPC58258
Remote Similarity	0.5758	NPC220569
Remote Similarity	0.5758	NPC67059
Remote Similarity	0.5758	NPC220672
Remote Similarity	0.5758	NPC104448
Remote Similarity	0.5758	NPC120474
Remote Similarity	0.5758	NPC9161
Remote Similarity	0.5758	NPC178317
Remote Similarity	0.5758	NPC5386
Remote Similarity	0.5758	NPC287442
Remote Similarity	0.5758	NPC146946
Remote Similarity	0.5758	NPC611829
Remote Similarity	0.5735	NPC325017
Remote Similarity	0.5075	NPC611620

Drug Structure

NPD7514 OpenBabel08211712022D 36 38 0 0 1 0 0 0 0 0999 V2000 3.4457 -4.0949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8918 -3.9667 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 3.6536 -3.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9137 -3.7588 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 3.3175 -1.6488 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 4.2956 -1.8567 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 2 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 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 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6046 -2.8078 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 5.5557 -2.4988 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 6.2988 -3.1679 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 22 2 0 0 0 0 6 30 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 11 2 0 0 0 0 9 18 2 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 11 21 1 0 0 0 0 12 23 1 0 0 0 0 13 14 1 0 0 0 0 13 23 2 0 0 0 0 14 24 2 0 0 0 0 15 16 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 24 1 0 0 0 0 19 25 1 0 0 0 0 20 25 1 0 0 0 0 20 28 1 0 0 0 0 21 3 1 6 0 0 0 21 26 1 0 0 0 0 22 24 1 0 0 0 0 22 28 1 0 0 0 0 23 27 1 0 0 0 0 25 31 1 1 0 0 0 26 29 1 6 0 0 0 27 29 1 6 0 0 0 28 32 1 6 0 0 0 29 5 1 6 0 0 0 30 33 1 0 0 0 0 31 34 1 0 0 0 0 32 35 1 0 0 0 0 33 36 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC002735
DrugBank	DB04258
ChEMBL	CHEMBL1908376
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5288149
ChEBI
CAS Number	134404-52-7

Drug Properties

Molecular Weight	454.34
ALogP	0.1147
MLogP	4.43
XLogP	7.025
HDA	3
HBD	3
Rotatable Bonds	14
TPSA	60.69
RO5 Violation	1