NPASS drugs

Drug Information

Drug ID:	NPD7992
Drug Name:
Molecular Formula:	C35H64N5O8PS
Canonical SMILES:	CCCCCCCCCCO[C@H](COP(=O)(OC[C@H]1O[C@H](C[C@H]1N=[N+]=[N-])n1cc(C)c(nc1=O)O)O)CSCCCCCCCCCCCC
Standard InCHI:	"InChI=1S/C35H64N5O8PS/c1-4-6-8-10-12-14-15-17-19-21-23-50-28-30(45-22-20-18-16-13-11-9-7-5-2)26-46-49(43,44)47-27-32-31(38-39-36)24-33(48-32)40-25-29(3)34(41)37-35(40)42/h25,30-33H,4-24,26-28H2,1-3H3,(H,43,44)(H,37,41,42)/t30-,31-,32-,33-/m1/s1"
Standard InCHIKey:	IBHARWXWOCPXCR-XEXPGFJZSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7992

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	118360
0.1-0.2	92448
0.2-0.3	900
0.3-0.4	22
0.4-0.5	8
0.5-0.6	2
0.6-0.7	0
0.7-0.8	0
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
Remote Similarity	0.5122	NPC478793
Remote Similarity	0.5057	NPC482623

Drug Structure

NPD7992 OpenBabel08211712032D 52 53 0 0 1 0 0 0 0 0999 V2000 -5.0000 -6.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4526 3.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -6.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0000 -6.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -6.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -6.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3147 -0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6337 1.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.8660 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 3.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0404 2.8385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.8660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6456 -1.4067 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8147 0.2024 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0349 2.9431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2160 1.2205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7556 -3.0029 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 -4.6227 2.1341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8535 -2.3849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8046 -2.6939 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.2215 1.1160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4417 3.8566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8038 0.4115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 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 3.0000 -0.0000 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 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8366 -0.0055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 2.5000 -2.5981 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.4362 3.9611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 29 1 0 0 0 0 4 6 1 0 0 0 0 5 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 16 1 0 0 0 0 14 15 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 45 1 0 0 0 0 23 50 1 0 0 0 0 24 31 1 0 0 0 0 25 29 2 0 0 0 0 25 40 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 28 30 1 0 0 0 0 28 50 1 0 0 0 0 29 34 1 0 0 0 0 30 26 1 1 0 0 0 30 45 1 0 0 0 0 31 32 1 0 0 0 0 31 38 1 6 0 0 0 32 27 1 6 0 0 0 32 48 1 0 0 0 0 33 24 1 6 0 0 0 33 40 1 0 0 0 0 33 48 1 0 0 0 0 34 37 2 0 0 0 0 34 41 1 0 0 0 0 35 37 1 0 0 0 0 35 40 1 0 0 0 0 35 42 2 0 0 0 0 36 39 2 0 0 0 0 38 39 2 0 0 0 0 41 51 1 0 0 0 0 43 49 1 0 0 0 0 43 52 1 0 0 0 0 44 49 2 0 0 0 0 46 49 1 0 0 0 0 47 49 1 0 0 0 0 M CHG 2 36 -1 39 1 M END $$$$

External Identifiers

TTD	DIB006768
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	745.42
ALogP	-8.325
MLogP	3.66
XLogP	10.248
HDA	12
HBD	2
Rotatable Bonds	36
TPSA	174.59
RO5 Violation	3