NPASS drugs

Drug Information

Drug ID:	NPD7910
Drug Name:
Molecular Formula:	C34H55NO3
Canonical SMILES:	CCCCN(C(=O)CCCCCCCCCC[C@@H]1Cc2cc(O)ccc2[C@@H]2[C@@H]1[C@@H]1CC[C@@H]([C@]1(CC2)C)O)C
Standard InCHI:	"InChI=1S/C34H55NO3/c1-4-5-22-35(3)32(38)15-13-11-9-7-6-8-10-12-14-25-23-26-24-27(36)16-17-28(26)29-20-21-34(2)30(33(25)29)18-19-31(34)37/h16-17,24-25,29-31,33,36-37H,4-15,18-23H2,1-3H3/t25-,29-,30+,31+,33-,34+/m1/s1"
Standard InCHIKey:	BVVFOLSZMQVDKV-KXQIQQEYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7910

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	48618
0.1-0.2	159085
0.2-0.3	3941
0.3-0.4	59
0.4-0.5	27
0.5-0.6	8
0.6-0.7	1
0.7-0.8	1
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	0.7436	NPC485859
Remote Similarity	0.6506	NPC611420
Remote Similarity	0.5833	NPC48342
Remote Similarity	0.5833	NPC294638
Remote Similarity	0.5833	NPC328831
Remote Similarity	0.5833	NPC164649
Remote Similarity	0.5833	NPC290287
Remote Similarity	0.5833	NPC601860
Remote Similarity	0.5833	NPC609599
Remote Similarity	0.5479	NPC328504

Drug Structure

NPD7910 OpenBabel08211712032D 40 43 0 0 1 0 0 0 0 0999 V2000 -6.2215 8.5544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1134 -5.3591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4895 4.5544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2215 7.5544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3555 7.0544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0254 1.5544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0254 2.5544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1593 1.0544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8914 3.0544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1593 0.0544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8914 4.0544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7067 -0.4456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7574 4.5544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7067 -1.4456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7574 5.5544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0368 -2.9456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1708 -3.4456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2444 -3.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8321 -3.9456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4387 -4.4456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5727 -4.9456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3555 6.0544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4387 -1.4456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1708 -1.4456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5727 -1.9456 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3048 -1.9456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0368 -1.9456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3048 -2.9456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4387 -3.4456 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7067 -3.4456 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2444 -4.7546 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6234 6.0544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5727 -2.9456 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7067 -4.4456 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4895 5.5544 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9029 -1.4456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6234 7.0544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9029 -0.4456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 34 1 0 0 0 0 3 35 1 0 0 0 0 4 5 1 0 0 0 0 5 22 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 15 32 1 0 0 0 0 16 17 1 0 0 0 0 16 27 2 0 0 0 0 17 28 2 0 0 0 0 18 19 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 21 1 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 25 14 1 6 0 0 0 25 33 1 0 0 0 0 26 28 1 0 0 0 0 27 36 1 0 0 0 0 28 29 1 0 0 0 0 29 20 1 1 0 0 0 29 33 1 0 0 0 0 30 33 1 0 0 0 0 30 34 1 1 0 0 0 31 34 1 6 0 0 0 31 37 1 0 0 0 0 32 35 1 0 0 0 0 32 38 2 0 0 0 0 36 39 1 0 0 0 0 37 40 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC004624
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	104772
ChEBI
CAS Number

Drug Properties

Molecular Weight	525.42
ALogP	-3.5602
MLogP	4.76
XLogP	10.252
HDA	3
HBD	2
Rotatable Bonds	20
TPSA	60.77
RO5 Violation	2